tert-butyl N-[(2S)-1-(4-{[(1S)-1-[(4-fluorophenyl)carbamoyl]-2-methylpropyl]carbamoyl}piperidin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate

• ChemBase编号: 200965
• 分子式: C28H43FN4O5
• 平均质量: 534.6632232
• 单一同位素质量: 534.32174872
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)Nc2ccc(F)cc2)C(C)C)CC1)[C@@H](NC(=O)OC(C)(C)C)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)Nc1ccc(cc1)F)C(C)C)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C28H43FN4O5/c1-17(2)16-22(31-27(37)38-28(5,6)7)26(36)33-14-12-19(13-15-33)24(34)32-23(18(3)4)25(35)30-21-10-8-20(29)9-11-21/h8-11,17-19,22-23H,12-16H2,1-7H3,(H,30,35)(H,31,37)(H,32,34)/t22-,23-/m0/s1
• InChIKey: ZJOIBGHGXFZMGW-GOTSBHOMSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(2S)-1-(4-{[(1S)-1-[(4-fluorophenyl)carbamoyl]-2-methylpropyl]carbamoyl}piperidin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate
• IUPAC传统名: tert-butyl N-[(2S)-1-(4-{[(1S)-1-[(4-fluorophenyl)carbamoyl]-2-methylpropyl]carbamoyl}piperidin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate

登记号

• PubChem SID: 164256875
• PubChem CID: 16399751

理论计算性质

• Acid pKa: 11.836074
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.8089952
• LogD (pH = 7.4): 3.8089824
• Log P: 3.8089964
• 摩尔折射率: 143.8281 cm^3
• 极化性: 55.353607 Å^3
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds