tert-butyl N-[(1S)-3-[(1R,3S,5S)-3-{3-methyl-5-[(1,1,1,3,3,3-2H6)propan-2-yl]-4H-1,2,4-triazol-4-yl}-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamate

• ChemBase编号: 162602
• 分子式: C27H41N5O2
• 平均质量: 467.64674
• 单一同位素质量: 467.32602558
• SMILES: [C@@H]12N([C@@H](C[C@H](C1)n1c(nnc1C)C(C)C)CC2)CC[C@@H](c1ccccc1)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](c1ccccc1)CCN1[C@@H]2CC[C@H]1C[C@@H](C2)n1c(C)nnc1C(C)C
• InChI: InChI=1S/C27H41N5O2/c1-18(2)25-30-29-19(3)32(25)23-16-21-12-13-22(17-23)31(21)15-14-24(20-10-8-7-9-11-20)28-26(33)34-27(4,5)6/h7-11,18,21-24H,12-17H2,1-6H3,(H,28,33)/t21-,22+,23-,24-/m0/s1
• InChIKey: RFEKTEIXVDWMKV-KIHHCIJBSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(1S)-3-[(1R,3S,5S)-3-{3-methyl-5-[(1,1,1,3,3,3-^2H₆)propan-2-yl]-4H-1,2,4-triazol-4-yl}-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamate
• IUPAC传统名: tert-butyl N-[(1S)-3-[(1R,3S,5S)-3-{3-methyl-5-[(1,1,1,3,3,3-^2H₆)propan-2-yl]-1,2,4-triazol-4-yl}-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamate
• 别名: [(1S)-3-[(3-exo)-3-[3-Methyl-5-(1-methylethyl-d6)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]oct-8-yl]-1-phenylpropyl]carbamic Acid 1,1-Dimethylethyl Ester; tert-Butyl (1S)-3-[3-(3-(Isopropyl-d6)-5-methyl-4H-1,2,4-triazol-4-yl)-exo-8-azabicyclo[3.2.1]oct-8-yl]-1-phenylpropylcarbamate; N-Boc-(1S)-3-[3-(3-(isopropyl-d6)-5-methyl-4H-1,2,4-triazol-4-yl)-exo-8-azabicyclo[3.2.1]oct-8-yl]-1-phenyl-1-propanamine

登记号

• PubChem SID: 162256737
• PubChem CID: 71314164

理论计算性质

• Acid pKa: 14.094408
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37815106
• LogD (pH = 7.4): 1.8190379
• Log P: 3.699103
• 摩尔折射率: 136.512 cm^3
• 极化性: 52.577812 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Pale Yellow Solid (Foam)