(3S,4S)-1-(5-methyl-4-phenylthiophene-3-carbonyl)-4-(morpholin-4-yl)pyrrolidin-3-ol

• ChemBase编号: 355086
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: c1(C(=O)N2C[C@@H]([C@H](C2)O)N2CCOCC2)c(c(sc1)C)c1ccccc1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)C(=O)c1csc(c1c1ccccc1)C
• InChI: InChI=1S/C20H24N2O3S/c1-14-19(15-5-3-2-4-6-15)16(13-26-14)20(24)22-11-17(18(23)12-22)21-7-9-25-10-8-21/h2-6,13,17-18,23H,7-12H2,1H3/t17-,18-/m0/s1
• InChIKey: GQSJIWIMEWVXMP-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(5-methyl-4-phenylthiophene-3-carbonyl)-4-(morpholin-4-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-(5-methyl-4-phenylthiophene-3-carbonyl)-4-(morpholin-4-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[(5-methyl-4-phenyl-3-thienyl)carbonyl]-4-(4-morpholinyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.164884
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7792718
• LogD (pH = 7.4): 2.385633
• Log P: 2.4028177
• 摩尔折射率: 102.9854 cm^3
• 极化性: 40.64101 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.57
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3