(1S,5R)-3-(pyridin-3-ylmethyl)-6-[4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 554117
• 分子式: C21H23N7O
• 平均质量: 389.45362
• 单一同位素质量: 389.19640839
• SMILES: N1(C(=O)c2ccc(n3nnnc3)cc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)c1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C21H23N7O/c29-21(18-4-7-19(8-5-18)28-15-23-24-25-28)27-13-17-3-6-20(27)14-26(12-17)11-16-2-1-9-22-10-16/h1-2,4-5,7-10,15,17,20H,3,6,11-14H2/t17-,20+/m0/s1
• InChIKey: NOPCZQNJJKGITB-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(pyridin-3-ylmethyl)-6-[4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(pyridin-3-ylmethyl)-6-[4-(1,2,3,4-tetrazol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(pyridin-3-ylmethyl)-6-[4-(1H-tetrazol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2198045
• LogD (pH = 7.4): 0.54276735
• Log P: 1.232669
• 摩尔折射率: 112.1919 cm^3
• 极化性: 41.98557 Å^3
• 极化表面积: 80.04 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: 6
• 质子供体: 0
• Log P: 0.01
• LOG S: -2.06
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4