(3S,4S)-3-hydroxy-N-[3-(methylsulfanyl)phenyl]-4-(propan-2-yloxy)pyrrolidine-1-carboxamide

• ChemBase编号: 560029
• 分子式: C15H22N2O3S
• 平均质量: 310.41178
• 单一同位素质量: 310.13511357
• SMILES: N1(C(=O)Nc2cc(SC)ccc2)C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CSc1cccc(c1)NC(=O)N1C[C@@H]([C@H](C1)O)OC(C)C
• InChI: InChI=1S/C15H22N2O3S/c1-10(2)20-14-9-17(8-13(14)18)15(19)16-11-5-4-6-12(7-11)21-3/h4-7,10,13-14,18H,8-9H2,1-3H3,(H,16,19)/t13-,14-/m0/s1
• InChIKey: QXIOFKOITBYRBD-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-hydroxy-N-[3-(methylsulfanyl)phenyl]-4-(propan-2-yloxy)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4S)-3-hydroxy-4-isopropoxy-N-[3-(methylsulfanyl)phenyl]pyrrolidine-1-carboxamide
• 别名: (3S*,4S*)-3-hydroxy-4-isopropoxy-N-[3-(methylthio)phenyl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.070233
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9372946
• LogD (pH = 7.4): 1.9372936
• Log P: 1.9372946
• 摩尔折射率: 86.0246 cm^3
• 极化性: 32.873123 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.17
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4