(1R,5S)-N-{2-[(dimethylcarbamoyl)methyl]phenyl}-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 416162
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: C(=O)(N1C[C@@H]2CC[C@H]1CNC2)Nc1c(CC(=O)N(C)C)cccc1
• Canonical SMILES: O=C(N(C)C)Cc1ccccc1NC(=O)N1C[C@H]2CNC[C@@H]1CC2
• InChI: InChI=1S/C18H26N4O2/c1-21(2)17(23)9-14-5-3-4-6-16(14)20-18(24)22-12-13-7-8-15(22)11-19-10-13/h3-6,13,15,19H,7-12H2,1-2H3,(H,20,24)/t13-,15+/m1/s1
• InChIKey: GURKTVZRTHXWRF-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-N-{2-[(dimethylcarbamoyl)methyl]phenyl}-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1R,5S)-N-{2-[(dimethylcarbamoyl)methyl]phenyl}-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1R*,5S*)-N-{2-[2-(dimethylamino)-2-oxoethyl]phenyl}-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.007925
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.330609
• LogD (pH = 7.4): -0.7705413
• Log P: 0.6370784
• 摩尔折射率: 94.8911 cm^3
• 极化性: 36.03579 Å^3
• 极化表面积: 64.68 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: 3
• 质子供体: 2
• Log P: -0.04
• LOG S: -2.88
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 3