4-({[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl](methyl)amino}methyl)-1-cyclopentylpyrrolidin-2-one

• ChemBase编号: 853643
• 分子式: C21H31ClN2O3
• 平均质量: 394.93544
• 单一同位素质量: 394.20232054
• SMILES: N1(C(=O)CC(C1)CN(Cc1c(cc(c(c1)OC)OCC)Cl)C)C1CCCC1
• Canonical SMILES: CCOc1cc(Cl)c(cc1OC)CN(CC1CC(=O)N(C1)C1CCCC1)C
• InChI: InChI=1S/C21H31ClN2O3/c1-4-27-20-11-18(22)16(10-19(20)26-3)14-23(2)12-15-9-21(25)24(13-15)17-7-5-6-8-17/h10-11,15,17H,4-9,12-14H2,1-3H3
• InChIKey: APWXYKZMVNLMIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl](methyl)amino}methyl)-1-cyclopentylpyrrolidin-2-one
• IUPAC传统名: 4-({[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl](methyl)amino}methyl)-1-cyclopentylpyrrolidin-2-one
• 别名: 4-{[(2-chloro-4-ethoxy-5-methoxybenzyl)(methyl)amino]methyl}-1-cyclopentylpyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6658023
• LogD (pH = 7.4): 2.4177778
• Log P: 3.0473492
• 摩尔折射率: 108.6885 cm^3
• 极化性: 42.452682 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.55
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8