(1S,5R)-6-methyl-7-oxo-N-[2-(propan-2-yl)phenyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 431320
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: C1(=O)N([C@H]2CN(C(=O)Nc3c(C(C)C)cccc3)C[C@@H]1CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Nc1ccccc1C(C)C
• InChI: InChI=1S/C18H25N3O2/c1-12(2)15-6-4-5-7-16(15)19-18(23)21-10-13-8-9-14(11-21)20(3)17(13)22/h4-7,12-14H,8-11H2,1-3H3,(H,19,23)/t13-,14+/m0/s1
• InChIKey: ZLOIKFMCPVGKFB-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methyl-7-oxo-N-[2-(propan-2-yl)phenyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1S,5R)-N-(2-isopropylphenyl)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1S*,5R*)-N-(2-isopropylphenyl)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.451837
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3274417
• LogD (pH = 7.4): 2.3274412
• Log P: 2.3274417
• 摩尔折射率: 91.1266 cm^3
• 极化性: 34.433773 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.17
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2