(1S,2R)-N1-cyclopropyl-N1-[(3-ethoxyphenyl)methyl]-N2-methylcyclohexane-1,2-dicarboxamide

• ChemBase编号: 824928
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: C(=O)(N(C1CC1)Cc1cc(OCC)ccc1)[C@@H]1[C@H](C(=O)NC)CCCC1
• Canonical SMILES: CCOc1cccc(c1)CN(C(=O)[C@H]1CCCC[C@H]1C(=O)NC)C1CC1
• InChI: InChI=1S/C21H30N2O3/c1-3-26-17-8-6-7-15(13-17)14-23(16-11-12-16)21(25)19-10-5-4-9-18(19)20(24)22-2/h6-8,13,16,18-19H,3-5,9-12,14H2,1-2H3,(H,22,24)/t18-,19+/m1/s1
• InChIKey: GYKJKRQRJUBXIA-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R)-N1-cyclopropyl-N1-[(3-ethoxyphenyl)methyl]-N2-methylcyclohexane-1,2-dicarboxamide
• IUPAC传统名: (1S,2R)-N1-cyclopropyl-N1-[(3-ethoxyphenyl)methyl]-N2-methylcyclohexane-1,2-dicarboxamide
• 别名: (1S*,2R*)-N-cyclopropyl-N-(3-ethoxybenzyl)-N'-methylcyclohexane-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.680574
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5592175
• LogD (pH = 7.4): 2.5592184
• Log P: 2.5592184
• 摩尔折射率: 101.4559 cm^3
• 极化性: 39.584026 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 2.88
• LOG S: -4.27
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7