1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase编号: 850915
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)CCc1nc([nH]n1)C
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C21H27N5O2/c1-13-22-18(24-23-13)5-6-19(28)26-12-17(15-3-2-4-16(27)11-15)21-20(26)14-7-9-25(21)10-8-14/h2-4,11,14,17,20-21,27H,5-10,12H2,1H3,(H,22,23,24)/t17-,20+,21+/m0/s1
• InChIKey: UMCXZZMXIULPHZ-IOMROCGXSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• 别名: 3-{(3R*,3aR*,7aR*)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.000833
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0387857
• LogD (pH = 7.4): 0.732883
• Log P: 1.1166257
• 摩尔折射率: 107.5227 cm^3
• 极化性: 40.86939 Å^3
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.12
• LOG S: -2.36
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 4