3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-(methylsulfanyl)pyridine

• ChemBase编号: 353497
• 分子式: C17H17FN2OS
• 平均质量: 316.3930832
• 单一同位素质量: 316.10456239
• SMILES: C(=O)(N1C(c2ccc(cc2)F)CCC1)c1c(nccc1)SC
• Canonical SMILES: CSc1ncccc1C(=O)N1CCCC1c1ccc(cc1)F
• InChI: InChI=1S/C17H17FN2OS/c1-22-16-14(4-2-10-19-16)17(21)20-11-3-5-15(20)12-6-8-13(18)9-7-12/h2,4,6-10,15H,3,5,11H2,1H3
• InChIKey: GXNOCRRBZHJJRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-(methylsulfanyl)pyridine
• IUPAC传统名: 3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-(methylsulfanyl)pyridine
• 别名: 3-{[2-(4-fluorophenyl)-1-pyrrolidinyl]carbonyl}-2-(methylthio)pyridine

理论计算性质

JChem

• 极化性: 33.056274 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6087062
• LogD (pH = 7.4): 3.6089766
• Log P: 3.6089802
• 摩尔折射率: 87.8855 cm^3

Provided by Chembridge

• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.65