(1R,2S)-N-(propan-2-yl)-2-propyl-N-[(2,4,5-trimethoxyphenyl)methyl]cyclopropane-1-carboxamide

• ChemBase编号: 786680
• 分子式: C20H31NO4
• 平均质量: 349.46444
• 单一同位素质量: 349.22530848
• SMILES: [C@@H]1(C(=O)N(Cc2c(cc(c(c2)OC)OC)OC)C(C)C)C[C@@H]1CCC
• Canonical SMILES: CCC[C@H]1C[C@H]1C(=O)N(C(C)C)Cc1cc(OC)c(cc1OC)OC
• InChI: InChI=1S/C20H31NO4/c1-7-8-14-9-16(14)20(22)21(13(2)3)12-15-10-18(24-5)19(25-6)11-17(15)23-4/h10-11,13-14,16H,7-9,12H2,1-6H3/t14-,16+/m0/s1
• InChIKey: RPAFWTMCLFZCQY-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-N-(propan-2-yl)-2-propyl-N-[(2,4,5-trimethoxyphenyl)methyl]cyclopropane-1-carboxamide
• IUPAC传统名: (1R,2S)-N-isopropyl-2-propyl-N-[(2,4,5-trimethoxyphenyl)methyl]cyclopropane-1-carboxamide
• 别名: (1R*,2S*)-N-isopropyl-2-propyl-N-(2,4,5-trimethoxybenzyl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3978581
• LogD (pH = 7.4): 3.3978589
• Log P: 3.3978589
• 摩尔折射率: 98.5787 cm^3
• 极化性: 38.6161 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.38
• LOG S: -4.64
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 9