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

• ChemBase编号: 660889
• 分子式: C20H29N3O3S
• 平均质量: 391.52756
• 单一同位素质量: 391.1929628
• SMILES: N1(C[C@@H]([C@H](C1)O)N1CCCCC1)C(=O)CCC(=O)Nc1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1NC(=O)CCC(=O)N1C[C@@H]([C@H](C1)O)N1CCCCC1
• InChI: InChI=1S/C20H29N3O3S/c1-27-18-8-4-3-7-15(18)21-19(25)9-10-20(26)23-13-16(17(24)14-23)22-11-5-2-6-12-22/h3-4,7-8,16-17,24H,2,5-6,9-14H2,1H3,(H,21,25)/t16-,17-/m0/s1
• InChIKey: CMIOGPXLCZKOBB-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.095583
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3386844
• LogD (pH = 7.4): 0.42877966
• Log P: 1.4313635
• 摩尔折射率: 110.0136 cm^3
• 极化性: 42.257156 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.42
• LOG S: -4.12
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6