2-[(3S,4R)-3-acetamido-4-(4-methoxyphenyl)pyrrolidin-1-yl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 381763
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: c1(nc(cs1)C(=O)N)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)c1scc(n1)C(=O)N
• InChI: InChI=1S/C17H20N4O3S/c1-10(22)19-14-8-21(17-20-15(9-25-17)16(18)23)7-13(14)11-3-5-12(24-2)6-4-11/h3-6,9,13-14H,7-8H2,1-2H3,(H2,18,23)(H,19,22)/t13-,14+/m0/s1
• InChIKey: UZBDLYFZHJRLAJ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4R)-3-acetamido-4-(4-methoxyphenyl)pyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[(3S,4R)-3-acetamido-4-(4-methoxyphenyl)pyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
• 别名: 2-[(3S*,4R*)-3-(acetylamino)-4-(4-methoxyphenyl)-1-pyrrolidinyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.138327
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0863428
• LogD (pH = 7.4): 1.086344
• Log P: 1.086344
• 摩尔折射率: 94.8095 cm^3
• 极化性: 35.798157 Å^3
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.18
• LOG S: -2.98
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 5