1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-[(1-methyl-1H-indol-3-yl)sulfanyl]ethan-1-one

• ChemBase编号: 325331
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: N1(C[C@]([C@@H](C1)C)(C1CCC1)O)C(=O)CSc1cn(c2c1cccc2)C
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CCC1)C)CSc1cn(c2c1cccc2)C
• InChI: InChI=1S/C20H26N2O2S/c1-14-10-22(13-20(14,24)15-6-5-7-15)19(23)12-25-18-11-21(2)17-9-4-3-8-16(17)18/h3-4,8-9,11,14-15,24H,5-7,10,12-13H2,1-2H3/t14-,20+/m1/s1
• InChIKey: RIYHJLXXOQRDKL-VLIAUNLRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-[(1-methyl-1H-indol-3-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-[(1-methylindol-3-yl)sulfanyl]ethanone
• 别名: (3R*,4R*)-3-cyclobutyl-4-methyl-1-{[(1-methyl-1H-indol-3-yl)thio]acetyl}pyrrolidin-3-ol

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.934424
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6172981
• LogD (pH = 7.4): 2.617298
• Log P: 2.6172981
• 摩尔折射率: 102.3558 cm^3
• 极化性: 40.97798 Å^3
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.44
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 4