N-[(3S,4R)-1-(2-phenyl-1,3-thiazole-4-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 674404
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: c1(nc(sc1)c1ccccc1)C(=O)N1C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)C(=O)c1csc(n1)c1ccccc1
• InChI: InChI=1S/C19H23N3O2S/c1-12(2)15-9-22(10-16(15)20-13(3)23)19(24)17-11-25-18(21-17)14-7-5-4-6-8-14/h4-8,11-12,15-16H,9-10H2,1-3H3,(H,20,23)/t15-,16+/m0/s1
• InChIKey: PLXNGIZADVVDJR-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(2-phenyl-1,3-thiazole-4-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-(2-phenyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-isopropyl-1-[(2-phenyl-1,3-thiazol-4-yl)carbonyl]-3-pyrrolidinyl}acetamide

理论计算性质

Provided by Chembridge

• LOG S: -3.22
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 1.66

JChem

• 摩尔折射率: 108.394 cm^3
• 极化性: 38.283913 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.253177
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5216272
• LogD (pH = 7.4): 2.5216277
• Log P: 2.5216277