1-tert-butyl-4-({[(3-fluoro-2-methylphenyl)methyl](methyl)amino}methyl)pyrrolidin-2-one

• ChemBase编号: 764468
• 分子式: C18H27FN2O
• 平均质量: 306.4181832
• 单一同位素质量: 306.21074171
• SMILES: N1(C(=O)CC(C1)CN(Cc1c(c(F)ccc1)C)C)C(C)(C)C
• Canonical SMILES: CN(Cc1cccc(c1C)F)CC1CC(=O)N(C1)C(C)(C)C
• InChI: InChI=1S/C18H27FN2O/c1-13-15(7-6-8-16(13)19)12-20(5)10-14-9-17(22)21(11-14)18(2,3)4/h6-8,14H,9-12H2,1-5H3
• InChIKey: MTJNDGCKUIOEEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-4-({[(3-fluoro-2-methylphenyl)methyl](methyl)amino}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-tert-butyl-4-({[(3-fluoro-2-methylphenyl)methyl](methyl)amino}methyl)pyrrolidin-2-one
• 别名: 1-tert-butyl-4-{[(3-fluoro-2-methylbenzyl)(methyl)amino]methyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.49333304
• LogD (pH = 7.4): 1.0476351
• Log P: 2.7572203
• 摩尔折射率: 88.8587 cm^3
• 极化性: 34.00308 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: 3.12
• LOG S: -4.1
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5