N-{2-[cyclopentyl(methyl)amino]ethyl}-1-(4-methoxyphenyl)-N,2,2-trimethylcyclopropane-1-carboxamide

• ChemBase编号: 737003
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: C1(C(C1)(C)C)(C(=O)N(CCN(C1CCCC1)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1(C)C)C(=O)N(CCN(C1CCCC1)C)C
• InChI: InChI=1S/C22H34N2O2/c1-21(2)16-22(21,17-10-12-19(26-5)13-11-17)20(25)24(4)15-14-23(3)18-8-6-7-9-18/h10-13,18H,6-9,14-16H2,1-5H3
• InChIKey: VRDJDVLRXFGCAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[cyclopentyl(methyl)amino]ethyl}-1-(4-methoxyphenyl)-N,2,2-trimethylcyclopropane-1-carboxamide
• IUPAC传统名: N-{2-[cyclopentyl(methyl)amino]ethyl}-1-(4-methoxyphenyl)-N,2,2-trimethylcyclopropane-1-carboxamide
• 别名: N-{2-[cyclopentyl(methyl)amino]ethyl}-1-(4-methoxyphenyl)-N,2,2-trimethylcyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3386913
• LogD (pH = 7.4): 1.7144502
• Log P: 3.6894197
• 摩尔折射率: 106.1737 cm^3
• 极化性: 41.751625 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 3.83
• LOG S: -5.08
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7