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

• ChemBase编号: 761942
• 分子式: C19H20N8O
• 平均质量: 376.4151
• 单一同位素质量: 376.1760073
• SMILES: N1(C(=O)c2ccc(n3nnnc3)cc2)[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1)c1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C19H20N8O/c28-18(15-3-6-16(7-4-15)27-13-22-23-24-27)26-11-14-2-5-17(26)12-25(10-14)19-20-8-1-9-21-19/h1,3-4,6-9,13-14,17H,2,5,10-12H2/t14-,17+/m0/s1
• InChIKey: LGDICASYOJKHII-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(pyrimidin-2-yl)-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-(pyrimidin-2-yl)-6-[4-(1,2,3,4-tetrazol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(2-pyrimidinyl)-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: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.3701097
• LogD (pH = 7.4): 1.372237
• Log P: 1.3722641
• 摩尔折射率: 106.845 cm^3
• 极化性: 38.893284 Å^3
• 极化表面积: 92.93 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: 0
• Log P: 0.75
• LOG S: -2.58
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 3