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

• ChemBase编号: 442451
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)NC(=O)C)c2ccc(cc2)C)nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)C(=O)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• InChI: InChI=1S/C20H25N3O2S/c1-4-5-19-22-18(12-26-19)20(25)23-10-16(17(11-23)21-14(3)24)15-8-6-13(2)7-9-15/h6-9,12,16-17H,4-5,10-11H2,1-3H3,(H,21,24)/t16-,17+/m0/s1
• InChIKey: OJIKGVOZMPFYBD-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.135949
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.680662
• LogD (pH = 7.4): 2.680664
• Log P: 2.680664
• 摩尔折射率: 102.9476 cm^3
• 极化性: 39.29298 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.55
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5