4-[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidin-1-yl]-N-[2-(methylsulfanyl)phenyl]-4-oxobutanamide

• ChemBase编号: 553438
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: N1(C(=O)CCC(=O)Nc2c(SC)cccc2)C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CSc1ccccc1NC(=O)CCC(=O)N1C[C@@H]([C@H](C1)O)OC(C)C
• InChI: InChI=1S/C18H26N2O4S/c1-12(2)24-15-11-20(10-14(15)21)18(23)9-8-17(22)19-13-6-4-5-7-16(13)25-3/h4-7,12,14-15,21H,8-11H2,1-3H3,(H,19,22)/t14-,15-/m0/s1
• InChIKey: VLJAQDCMFGNTBF-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidin-1-yl]-N-[2-(methylsulfanyl)phenyl]-4-oxobutanamide
• IUPAC传统名: 4-[(3S,4S)-3-hydroxy-4-isopropoxypyrrolidin-1-yl]-N-[2-(methylsulfanyl)phenyl]-4-oxobutanamide
• 别名: 4-[(3S*,4S*)-3-hydroxy-4-isopropoxypyrrolidin-1-yl]-N-[2-(methylthio)phenyl]-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 13.044003
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2887602
• LogD (pH = 7.4): 1.2887594
• Log P: 1.2887602
• 摩尔折射率: 100.0634 cm^3
• 极化性: 38.486004 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.72
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7