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

• ChemBase编号: 651651
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: N1(C(=O)Nc2ccc(c3ncsc3)cc2)C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)C(=O)Nc1ccc(cc1)c1ncsc1)C
• InChI: InChI=1S/C17H21N3O3S/c1-11(2)23-16-8-20(7-15(16)21)17(22)19-13-5-3-12(4-6-13)14-9-24-10-18-14/h3-6,9-11,15-16,21H,7-8H2,1-2H3,(H,19,22)/t15-,16-/m0/s1
• InChIKey: DOBJYSBDYCIUJF-HOTGVXAUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.969511
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0008779
• LogD (pH = 7.4): 2.000944
• Log P: 2.0009458
• 摩尔折射率: 93.2383 cm^3
• 极化性: 36.703293 Å^3
• 极化表面积: 74.69 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: 4
• 质子供体: 2
• Log P: 1.53
• LOG S: -3.04
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 4