(1S,5R)-6-(pyridin-2-ylmethyl)-3-[4-(1H-1,2,3,4-tetrazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 787281
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCCn3nnnc3)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1)CCCn1cnnn1
• InChI: InChI=1S/C18H23N7O2/c26-17(5-3-9-24-13-20-21-22-24)23-10-14-6-7-16(12-23)25(18(14)27)11-15-4-1-2-8-19-15/h1-2,4,8,13-14,16H,3,5-7,9-12H2/t14-,16+/m0/s1
• InChIKey: QUYXRGFTLOOZBF-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(pyridin-2-ylmethyl)-3-[4-(1H-1,2,3,4-tetrazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(pyridin-2-ylmethyl)-3-[4-(1,2,3,4-tetrazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-pyridinylmethyl)-3-[4-(1H-tetrazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.67495227
• LogD (pH = 7.4): -0.6575066
• Log P: -0.6572792
• 摩尔折射率: 110.1674 cm^3
• 极化性: 37.212646 Å^3
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.63
• LOG S: -1.36
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 6