1-[(3S,4S)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 349059
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: N1(C(=O)Cc2nc(sc2)c2ccccc2)C[C@@H]([C@H](C1)O)N1CCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCC1)C(=O)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C19H23N3O2S/c23-17-12-22(11-16(17)21-8-4-5-9-21)18(24)10-15-13-25-19(20-15)14-6-2-1-3-7-14/h1-3,6-7,13,16-17,23H,4-5,8-12H2/t16-,17-/m0/s1
• InChIKey: YEURNRBRKMVLLD-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,4S)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
• 别名: (3'S*,4'S*)-1'-[(2-phenyl-1,3-thiazol-4-yl)acetyl]-1,3'-bipyrrolidin-4'-ol

理论计算性质

JChem

• Acid pKa: 14.165781
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.80794424
• LogD (pH = 7.4): 0.9545983
• Log P: 2.0031662
• 摩尔折射率: 108.143 cm^3
• 极化性: 38.68919 Å^3
• 极化表面积: 56.67 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: 1
• Log P: 1.83
• LOG S: -3.37
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4