(1S,2R)-N1-[2-(4-methoxyphenyl)propan-2-yl]-N2-propylcyclohexane-1,2-dicarboxamide

• ChemBase编号: 357632
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: C(=O)(NC(c1ccc(cc1)OC)(C)C)[C@@H]1[C@H](C(=O)NCCC)CCCC1
• Canonical SMILES: CCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)NC(c1ccc(cc1)OC)(C)C
• InChI: InChI=1S/C21H32N2O3/c1-5-14-22-19(24)17-8-6-7-9-18(17)20(25)23-21(2,3)15-10-12-16(26-4)13-11-15/h10-13,17-18H,5-9,14H2,1-4H3,(H,22,24)(H,23,25)/t17-,18+/m1/s1
• InChIKey: LDUFGTPDPVPHJW-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R)-N1-[2-(4-methoxyphenyl)propan-2-yl]-N2-propylcyclohexane-1,2-dicarboxamide
• IUPAC传统名: (1S,2R)-N1-[2-(4-methoxyphenyl)propan-2-yl]-N2-propylcyclohexane-1,2-dicarboxamide
• 别名: (1S*,2R*)-N-[1-(4-methoxyphenyl)-1-methylethyl]-N'-propylcyclohexane-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 14.327235
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0896513
• LogD (pH = 7.4): 3.0896518
• Log P: 3.0896518
• 摩尔折射率: 102.929 cm^3
• 极化性: 40.31056 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.56
• LOG S: -4.86
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7