(1S,2R)-N1-{2-[(2-methylphenyl)carbamoyl]ethyl}-N2-propylcyclohexane-1,2-dicarboxamide

• ChemBase编号: 744725
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: [C@@H]1([C@@H](C(=O)NCCC(=O)Nc2c(C)cccc2)CCCC1)C(=O)NCCC
• Canonical SMILES: CCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)NCCC(=O)Nc1ccccc1C
• InChI: InChI=1S/C21H31N3O3/c1-3-13-22-20(26)16-9-5-6-10-17(16)21(27)23-14-12-19(25)24-18-11-7-4-8-15(18)2/h4,7-8,11,16-17H,3,5-6,9-10,12-14H2,1-2H3,(H,22,26)(H,23,27)(H,24,25)/t16-,17+/m1/s1
• InChIKey: JIYQPOMOWLBOIS-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R)-N1-{2-[(2-methylphenyl)carbamoyl]ethyl}-N2-propylcyclohexane-1,2-dicarboxamide
• IUPAC传统名: (1S,2R)-N1-{2-[(2-methylphenyl)carbamoyl]ethyl}-N2-propylcyclohexane-1,2-dicarboxamide
• 别名: (1S*,2R*)-N-{3-[(2-methylphenyl)amino]-3-oxopropyl}-N'-propylcyclohexane-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 14.271514
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.4884171
• LogD (pH = 7.4): 2.4884176
• Log P: 2.4884176
• 摩尔折射率: 106.8987 cm^3
• 极化性: 40.765167 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.43
• LOG S: -4.0
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 8