(3S,4S)-1-[4,5-dimethyl-2-(1H-pyrrol-1-yl)thiophene-3-carbonyl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 437862
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: c1(c(sc(c1C)C)n1cccc1)C(=O)N1C[C@@H]([C@H](C1)O)N1CCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCC1)C(=O)c1c(C)c(sc1n1cccc1)C
• InChI: InChI=1S/C19H25N3O2S/c1-13-14(2)25-19(21-9-5-6-10-21)17(13)18(24)22-11-15(16(23)12-22)20-7-3-4-8-20/h5-6,9-10,15-16,23H,3-4,7-8,11-12H2,1-2H3/t15-,16-/m0/s1
• InChIKey: BTTFBCRZPMRNIY-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[4,5-dimethyl-2-(1H-pyrrol-1-yl)thiophene-3-carbonyl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[4,5-dimethyl-2-(pyrrol-1-yl)thiophene-3-carbonyl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• 别名: (3'S*,4'S*)-1'-{[4,5-dimethyl-2-(1H-pyrrol-1-yl)-3-thienyl]carbonyl}-1,3'-bipyrrolidin-4'-ol

理论计算性质

JChem

• Acid pKa: 14.165162
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.22080798
• LogD (pH = 7.4): 1.984747
• Log P: 3.020826
• 摩尔折射率: 110.2692 cm^3
• 极化性: 38.089863 Å^3
• 极化表面积: 48.71 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: 3
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.29
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 3