1-{[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-3-phenylpyrrolidin-3-ol

• ChemBase编号: 754881
• 分子式: C25H24N2OS
• 平均质量: 400.53586
• 单一同位素质量: 400.1609344
• SMILES: n1c(c(cc2c1c(ccc2)C)CN1CC(CC1)(c1ccccc1)O)c1sccc1
• Canonical SMILES: Cc1cccc2c1nc(c1cccs1)c(c2)CN1CCC(C1)(O)c1ccccc1
• InChI: InChI=1S/C25H24N2OS/c1-18-7-5-8-19-15-20(24(26-23(18)19)22-11-6-14-29-22)16-27-13-12-25(28,17-27)21-9-3-2-4-10-21/h2-11,14-15,28H,12-13,16-17H2,1H3
• InChIKey: UKKRTGBZHHNBIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-3-phenylpyrrolidin-3-ol
• IUPAC传统名: 1-{[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-3-phenylpyrrolidin-3-ol
• 别名: 1-{[8-methyl-2-(2-thienyl)-3-quinolinyl]methyl}-3-phenyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.670026
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9514556
• LogD (pH = 7.4): 3.3270197
• Log P: 5.3022842
• 摩尔折射率: 118.5784 cm^3
• 极化性: 48.65226 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.37
• LOG S: -4.84
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4