4-{[(4-fluoro-3-methoxyphenyl)methyl]amino}-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one

• ChemBase编号: 780537
• 分子式: C19H20F2N2O2
• 平均质量: 346.3711064
• 单一同位素质量: 346.14928433
• SMILES: N1(C(=O)CC(C1)NCc1cc(c(cc1)F)OC)Cc1ccc(F)cc1
• Canonical SMILES: COc1cc(CNC2CC(=O)N(C2)Cc2ccc(cc2)F)ccc1F
• InChI: InChI=1S/C19H20F2N2O2/c1-25-18-8-14(4-7-17(18)21)10-22-16-9-19(24)23(12-16)11-13-2-5-15(20)6-3-13/h2-8,16,22H,9-12H2,1H3
• InChIKey: RBODAWDLLRPPDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(4-fluoro-3-methoxyphenyl)methyl]amino}-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
• IUPAC传统名: 4-{[(4-fluoro-3-methoxyphenyl)methyl]amino}-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
• 别名: 1-(4-fluorobenzyl)-4-[(4-fluoro-3-methoxybenzyl)amino]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.0346965
• LogD (pH = 7.4): 1.6834055
• Log P: 2.627448
• 摩尔折射率: 90.9154 cm^3
• 极化性: 34.840073 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.53
• LOG S: -2.96
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5