(2S)-N-(2-cyclohexaneamido-5-methylphenyl)-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 866198
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: C(=O)(Nc1c(NC(=O)C2CCCCC2)ccc(c1)C)[C@H]1N(CCC1)C
• Canonical SMILES: O=C(C1CCCCC1)Nc1ccc(cc1NC(=O)[C@@H]1CCCN1C)C
• InChI: InChI=1S/C20H29N3O2/c1-14-10-11-16(21-19(24)15-7-4-3-5-8-15)17(13-14)22-20(25)18-9-6-12-23(18)2/h10-11,13,15,18H,3-9,12H2,1-2H3,(H,21,24)(H,22,25)/t18-/m0/s1
• InChIKey: FMBYMMXWKKIYEB-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-(2-cyclohexaneamido-5-methylphenyl)-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-(2-cyclohexaneamido-5-methylphenyl)-1-methylpyrrolidine-2-carboxamide
• 别名: (2S)-N-{2-[(cyclohexylcarbonyl)amino]-5-methylphenyl}-1-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.227379
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8100144
• LogD (pH = 7.4): 3.3415926
• Log P: 3.5848424
• 摩尔折射率: 102.7427 cm^3
• 极化性: 38.493847 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 3.19
• LOG S: -4.42
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4