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

• ChemBase编号: 471603
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c1(nc(sc1)NC)C(=O)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• Canonical SMILES: CNc1scc(n1)C(=O)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• InChI: InChI=1S/C18H22N4O2S/c1-11-4-6-13(7-5-11)14-8-22(9-15(14)20-12(2)23)17(24)16-10-25-18(19-3)21-16/h4-7,10,14-15H,8-9H2,1-3H3,(H,19,21)(H,20,23)/t14-,15+/m0/s1
• InChIKey: HNFMBGHTUUFUJC-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.165917
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5695152
• LogD (pH = 7.4): 1.569523
• Log P: 1.5695231
• 摩尔折射率: 98.9461 cm^3
• 极化性: 36.84528 Å^3
• 极化表面积: 74.33 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: 0.34
• LOG S: -3.41
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4