7-fluoro-3-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-1-[2-(phenylsulfanyl)ethyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 469427
• 分子式: C23H25FN2O2S
• 平均质量: 412.5202032
• 单一同位素质量: 412.16207727
• SMILES: c1(c(=O)n(c2c(c1)ccc(c2)F)CCSc1ccccc1)CN1[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1Cc1cc2ccc(cc2n(c1=O)CCSc1ccccc1)F
• InChI: InChI=1S/C23H25FN2O2S/c24-19-9-8-17-13-18(15-25-10-4-5-20(25)16-27)23(28)26(22(17)14-19)11-12-29-21-6-2-1-3-7-21/h1-3,6-9,13-14,20,27H,4-5,10-12,15-16H2/t20-/m0/s1
• InChIKey: BMNPTUQROQOBNP-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-1-[2-(phenylsulfanyl)ethyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-fluoro-3-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-1-[2-(phenylsulfanyl)ethyl]quinolin-2-one
• 别名: 7-fluoro-3-{[(2S)-2-(hydroxymethyl)-1-pyrrolidinyl]methyl}-1-[2-(phenylthio)ethyl]-2(1H)-quinolinone

理论计算性质

JChem

• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.112012
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.46537006
• LogD (pH = 7.4): 2.2092683
• Log P: 3.3731513
• 摩尔折射率: 117.0247 cm^3
• 极化性: 44.587963 Å^3

Provided by Chembridge

• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 3.9
• LOG S: -4.17