(1S,5R)-N6-(3-chloro-2-methylphenyl)-N3,N3-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3,6-dicarboxamide

• ChemBase编号: 497735
• 分子式: C18H25ClN4O2
• 平均质量: 364.8697
• 单一同位素质量: 364.16660374
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C(=O)Nc3c(c(Cl)ccc3)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C)Nc1cccc(c1C)Cl
• InChI: InChI=1S/C18H25ClN4O2/c1-12-15(19)5-4-6-16(12)20-17(24)23-10-13-7-8-14(23)11-22(9-13)18(25)21(2)3/h4-6,13-14H,7-11H2,1-3H3,(H,20,24)/t13-,14+/m0/s1
• InChIKey: CCVXSNADLMCATI-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N6-(3-chloro-2-methylphenyl)-N3,N3-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3,6-dicarboxamide
• IUPAC传统名: (1S,5R)-N6-(3-chloro-2-methylphenyl)-N3,N3-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3,6-dicarboxamide
• 别名: (1S*,5R*)-N~6~-(3-chloro-2-methylphenyl)-N~3~,N~3~-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3,6-dicarboxamide

理论计算性质

JChem

• Acid pKa: 13.274813
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.200135
• LogD (pH = 7.4): 2.200135
• Log P: 2.2001355
• 摩尔折射率: 99.8499 cm^3
• 极化性: 37.47483 Å^3
• 极化表面积: 55.89 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: 2.96
• LOG S: -4.39
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 1