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

• ChemBase编号: 389146
• 分子式: C18H23N7O3
• 平均质量: 385.42032
• 单一同位素质量: 385.18623763
• SMILES: N1(C(=O)c2c(cc(n3nnnc3)cc2)O)[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(cc1O)n1cnnn1)N(C)C
• InChI: InChI=1S/C18H23N7O3/c1-22(2)18(28)23-8-12-3-4-14(10-23)24(9-12)17(27)15-6-5-13(7-16(15)26)25-11-19-20-21-25/h5-7,11-12,14,26H,3-4,8-10H2,1-2H3/t12-,14+/m0/s1
• InChIKey: SDXJCIQQWZEPMY-GXTWGEPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.996463
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.41163117
• LogD (pH = 7.4): 0.31578085
• Log P: 0.41300392
• 摩尔折射率: 104.4584 cm^3
• 极化性: 38.483047 Å^3
• 极化表面积: 107.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.12
• LOG S: -2.64
• 极化表面积: 107.69 Å^2
• 可自由旋转的化学键: 2