4-({[(2-chloro-3,6-difluorophenyl)methyl](methyl)amino}methyl)-1-cyclopentylpyrrolidin-2-one

• ChemBase编号: 603645
• 分子式: C18H23ClF2N2O
• 平均质量: 356.8378264
• 单一同位素质量: 356.14669749
• SMILES: N1(C(=O)CC(C1)CN(Cc1c(c(ccc1F)F)Cl)C)C1CCCC1
• Canonical SMILES: CN(Cc1c(F)ccc(c1Cl)F)CC1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C18H23ClF2N2O/c1-22(11-14-15(20)6-7-16(21)18(14)19)9-12-8-17(24)23(10-12)13-4-2-3-5-13/h6-7,12-13H,2-5,8-11H2,1H3
• InChIKey: FCIRUSZYYBWSSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(2-chloro-3,6-difluorophenyl)methyl](methyl)amino}methyl)-1-cyclopentylpyrrolidin-2-one
• IUPAC传统名: 4-({[(2-chloro-3,6-difluorophenyl)methyl](methyl)amino}methyl)-1-cyclopentylpyrrolidin-2-one
• 别名: 4-{[(2-chloro-3,6-difluorobenzyl)(methyl)amino]methyl}-1-cyclopentylpyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7534528
• LogD (pH = 7.4): 3.137107
• Log P: 3.2912877
• 摩尔折射率: 91.4463 cm^3
• 极化性: 34.99768 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5