(1R,5R)-N,N-dimethyl-6-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 401691
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: N1(C(=O)c2ccc(Cn3nnnc3)cc2)[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(cc1)Cn1cnnn1)N(C)C
• InChI: InChI=1S/C19H25N7O2/c1-23(2)19(28)24-9-15-5-8-17(12-24)26(11-15)18(27)16-6-3-14(4-7-16)10-25-13-20-21-22-25/h3-4,6-7,13,15,17H,5,8-12H2,1-2H3/t15-,17+/m0/s1
• InChIKey: IMPTWGWTKXXTGQ-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.13308318
• LogD (pH = 7.4): 0.13308391
• Log P: 0.13308391
• 摩尔折射率: 117.6318 cm^3
• 极化性: 38.94164 Å^3
• 极化表面积: 87.46 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: 5
• 质子供体: 0
• Log P: 0.14
• LOG S: -3.42
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 3