3-{2-azabicyclo[2.2.1]heptan-2-ylmethyl}-7-fluoro-1-[2-(phenylsulfanyl)ethyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 355736
• 分子式: C24H25FN2OS
• 平均质量: 408.5315032
• 单一同位素质量: 408.16716265
• SMILES: c1(c(=O)n(c2c(c1)ccc(c2)F)CCSc1ccccc1)CN1C2CC(C1)CC2
• Canonical SMILES: Fc1ccc2c(c1)n(CCSc1ccccc1)c(=O)c(c2)CN1CC2CC1CC2
• InChI: InChI=1S/C24H25FN2OS/c25-20-8-7-18-13-19(16-26-15-17-6-9-21(26)12-17)24(28)27(23(18)14-20)10-11-29-22-4-2-1-3-5-22/h1-5,7-8,13-14,17,21H,6,9-12,15-16H2
• InChIKey: UTYPDYSQGKHMFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-azabicyclo[2.2.1]heptan-2-ylmethyl}-7-fluoro-1-[2-(phenylsulfanyl)ethyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{2-azabicyclo[2.2.1]heptan-2-ylmethyl}-7-fluoro-1-[2-(phenylsulfanyl)ethyl]quinolin-2-one
• 别名: 3-(2-azabicyclo[2.2.1]hept-2-ylmethyl)-7-fluoro-1-[2-(phenylthio)ethyl]-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2436153
• LogD (pH = 7.4): 2.874851
• Log P: 4.399262
• 摩尔折射率: 118.0734 cm^3
• 极化性: 45.081184 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 4.85
• LOG S: -4.52
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 6