(1S,5R)-3-acetyl-N-(3,4-dimethylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 338930
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: N1(C(=O)Nc2cc(c(cc2)C)C)[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C18H25N3O2/c1-12-4-6-16(8-13(12)2)19-18(23)21-10-15-5-7-17(21)11-20(9-15)14(3)22/h4,6,8,15,17H,5,7,9-11H2,1-3H3,(H,19,23)/t15-,17+/m0/s1
• InChIKey: GGMFEFIUDOTWPT-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-acetyl-N-(3,4-dimethylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1S,5R)-3-acetyl-N-(3,4-dimethylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1S*,5R*)-3-acetyl-N-(3,4-dimethylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.766965
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9957055
• LogD (pH = 7.4): 1.9957055
• Log P: 1.9957056
• 摩尔折射率: 91.6162 cm^3
• 极化性: 34.35782 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.15
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 1