N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-(methylsulfanyl)pyridine-3-carboxamide

• ChemBase编号: 586409
• 分子式: C19H20FN3O2S
• 平均质量: 373.4444032
• 单一同位素质量: 373.12602612
• SMILES: C(=O)(c1c(nccc1)SC)NC1CC(=O)N(C1)CCc1ccc(F)cc1
• Canonical SMILES: CSc1ncccc1C(=O)NC1CC(=O)N(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C19H20FN3O2S/c1-26-19-16(3-2-9-21-19)18(25)22-15-11-17(24)23(12-15)10-8-13-4-6-14(20)7-5-13/h2-7,9,15H,8,10-12H2,1H3,(H,22,25)
• InChIKey: MAKLIGRTAVNXPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-(methylsulfanyl)pyridine-3-carboxamide
• IUPAC传统名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-(methylsulfanyl)pyridine-3-carboxamide
• 别名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxo-3-pyrrolidinyl}-2-(methylthio)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.53016
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4517658
• LogD (pH = 7.4): 2.4520445
• Log P: 2.4520483
• 摩尔折射率: 100.6334 cm^3
• 极化性: 37.98048 Å^3
• 极化表面积: 62.3 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: 3.04
• LOG S: -4.64
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5