(1S,2R)-N1,N2-dimethyl-N1-(quinolin-5-ylmethyl)cyclohexane-1,2-dicarboxamide

• ChemBase编号: 593299
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C(=O)([C@@H]1[C@H](C(=O)NC)CCCC1)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C20H25N3O2/c1-21-19(24)16-8-3-4-9-17(16)20(25)23(2)13-14-7-5-11-18-15(14)10-6-12-22-18/h5-7,10-12,16-17H,3-4,8-9,13H2,1-2H3,(H,21,24)/t16-,17+/m1/s1
• InChIKey: WGLVIZWEJSNJKV-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R)-N1,N2-dimethyl-N1-(quinolin-5-ylmethyl)cyclohexane-1,2-dicarboxamide
• IUPAC传统名: (1S,2R)-N1,N2-dimethyl-N1-(quinolin-5-ylmethyl)cyclohexane-1,2-dicarboxamide
• 别名: (1S*,2R*)-N,N'-dimethyl-N-(5-quinolinylmethyl)-1,2-cyclohexanedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.85332
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0340862
• LogD (pH = 7.4): 2.0519388
• Log P: 2.0521717
• 摩尔折射率: 96.9542 cm^3
• 极化性: 38.891556 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.57
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4