1-cyclopentyl-4-({[(2-fluoro-4,5-dimethoxyphenyl)methyl](methyl)amino}methyl)pyrrolidin-2-one

• ChemBase编号: 682166
• 分子式: C20H29FN2O3
• 平均质量: 364.4542632
• 单一同位素质量: 364.21622102
• SMILES: N1(C(=O)CC(C1)CN(Cc1c(cc(c(c1)OC)OC)F)C)C1CCCC1
• Canonical SMILES: COc1cc(CN(CC2CC(=O)N(C2)C2CCCC2)C)c(cc1OC)F
• InChI: InChI=1S/C20H29FN2O3/c1-22(13-15-9-18(25-2)19(26-3)10-17(15)21)11-14-8-20(24)23(12-14)16-6-4-5-7-16/h9-10,14,16H,4-8,11-13H2,1-3H3
• InChIKey: JFOQDLLIKHLQLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-({[(2-fluoro-4,5-dimethoxyphenyl)methyl](methyl)amino}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-cyclopentyl-4-({[(2-fluoro-4,5-dimethoxyphenyl)methyl](methyl)amino}methyl)pyrrolidin-2-one
• 别名: 1-cyclopentyl-4-{[(2-fluoro-4,5-dimethoxybenzyl)(methyl)amino]methyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2281109
• LogD (pH = 7.4): 1.5348798
• Log P: 2.2291987
• 摩尔折射率: 99.3515 cm^3
• 极化性: 38.413174 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.24
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7