(1R,2S)-N-methyl-2-(4-methylbenzoyl)-N-(thiophen-2-ylmethyl)cyclohexane-1-carboxamide

• ChemBase编号: 413106
• 分子式: C21H25NO2S
• 平均质量: 355.4937
• 单一同位素质量: 355.16060005
• SMILES: C(=O)([C@H]1[C@@H](C(=O)c2ccc(cc2)C)CCCC1)N(Cc1sccc1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)[C@H]1CCCC[C@H]1C(=O)N(Cc1cccs1)C
• InChI: InChI=1S/C21H25NO2S/c1-15-9-11-16(12-10-15)20(23)18-7-3-4-8-19(18)21(24)22(2)14-17-6-5-13-25-17/h5-6,9-13,18-19H,3-4,7-8,14H2,1-2H3/t18-,19+/m0/s1
• InChIKey: FECVAWGBBLOQQH-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-N-methyl-2-(4-methylbenzoyl)-N-(thiophen-2-ylmethyl)cyclohexane-1-carboxamide
• IUPAC传统名: (1R,2S)-N-methyl-2-(4-methylbenzoyl)-N-(thiophen-2-ylmethyl)cyclohexane-1-carboxamide
• 别名: (1R*,2S*)-N-methyl-2-(4-methylbenzoyl)-N-(2-thienylmethyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 16.381592
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.658325
• LogD (pH = 7.4): 4.6583257
• Log P: 4.6583257
• 摩尔折射率: 102.0622 cm^3
• 极化性: 39.281265 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.46
• LOG S: -4.61
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 5