1-cyclopentyl-4-({[(2,3-difluoro-6-methoxyphenyl)methyl](methyl)amino}methyl)pyrrolidin-2-one

• ChemBase编号: 821169
• 分子式: C19H26F2N2O2
• 平均质量: 352.4187464
• 单一同位素质量: 352.19623452
• SMILES: N1(C(=O)CC(C1)CN(Cc1c(c(ccc1OC)F)F)C)C1CCCC1
• Canonical SMILES: COc1ccc(c(c1CN(CC1CC(=O)N(C1)C1CCCC1)C)F)F
• InChI: InChI=1S/C19H26F2N2O2/c1-22(12-15-17(25-2)8-7-16(20)19(15)21)10-13-9-18(24)23(11-13)14-5-3-4-6-14/h7-8,13-14H,3-6,9-12H2,1-2H3
• InChIKey: VPPQHWKGJNPHAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-({[(2,3-difluoro-6-methoxyphenyl)methyl](methyl)amino}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-cyclopentyl-4-({[(2,3-difluoro-6-methoxyphenyl)methyl](methyl)amino}methyl)pyrrolidin-2-one
• 别名: 1-cyclopentyl-4-{[(2,3-difluoro-6-methoxybenzyl)(methyl)amino]methyl}pyrrolidin-2-one

理论计算性质

Provided by Chembridge

• LOG S: -4.27
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 2.93

JChem

• 摩尔折射率: 93.1047 cm^3
• 极化性: 35.584812 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7026968
• LogD (pH = 7.4): 2.2624133
• Log P: 2.5295718