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

• ChemBase编号: 547769
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: N1(C(=O)c2c(c3nnn[nH]3)cccc2)[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)c1ccccc1c1nnn[nH]1)N(C)C
• InChI: InChI=1S/C18H23N7O2/c1-23(2)18(27)24-9-12-7-8-13(11-24)25(10-12)17(26)15-6-4-3-5-14(15)16-19-21-22-20-16/h3-6,12-13H,7-11H2,1-2H3,(H,19,20,21,22)/t12-,13+/m0/s1
• InChIKey: RIGDENJSYIXLPQ-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.133162
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.87979007
• LogD (pH = 7.4): -1.2927691
• Log P: 0.309705
• 摩尔折射率: 112.9048 cm^3
• 极化性: 37.847755 Å^3
• 极化表面积: 98.32 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: 5
• 质子供体: 1
• Log P: -0.13
• LOG S: -3.09
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 2