1-[(4-fluorophenyl)methyl]-4-{[(5-methylthiophen-2-yl)methyl]amino}pyrrolidin-2-one

• ChemBase编号: 619691
• 分子式: C17H19FN2OS
• 平均质量: 318.4089632
• 单一同位素质量: 318.12021246
• SMILES: N1(C(=O)CC(C1)NCc1sc(cc1)C)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CC(CC1=O)NCc1ccc(s1)C
• InChI: InChI=1S/C17H19FN2OS/c1-12-2-7-16(22-12)9-19-15-8-17(21)20(11-15)10-13-3-5-14(18)6-4-13/h2-7,15,19H,8-11H2,1H3
• InChIKey: LOLUABDMGNQODU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-4-{[(5-methylthiophen-2-yl)methyl]amino}pyrrolidin-2-one
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-4-{[(5-methylthiophen-2-yl)methyl]amino}pyrrolidin-2-one
• 别名: 1-(4-fluorobenzyl)-4-{[(5-methyl-2-thienyl)methyl]amino}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.5162922
• LogD (pH = 7.4): 2.2295012
• Log P: 3.2011595
• 摩尔折射率: 86.182 cm^3
• 极化性: 33.05315 Å^3
• 极化表面积: 32.34 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: 1
• Log P: 3.67
• LOG S: -3.25
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5