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

• ChemBase编号: 318920
• 分子式: C19H20N8O
• 平均质量: 376.4151
• 单一同位素质量: 376.1760073
• SMILES: N1(C(=O)c2c(c3nnn[nH]3)cccc2)[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1ccccc1c1nnn[nH]1)N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C19H20N8O/c28-18(16-5-2-1-4-15(16)17-22-24-25-23-17)27-11-13-6-7-14(27)12-26(10-13)19-20-8-3-9-21-19/h1-5,8-9,13-14H,6-7,10-12H2,(H,22,23,24,25)/t13-,14+/m0/s1
• InChIKey: YSTWPXZVUSSGPU-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1423135
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.4254849
• LogD (pH = 7.4): 0.012920981
• Log P: 1.3421814
• 摩尔折射率: 117.2723 cm^3
• 极化性: 38.903816 Å^3
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.58
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 3