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

• ChemBase编号: 845024
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: c1(C(=O)N2C[C@H]([C@H](NC(=O)C3CC3)C2)c2ccc(cc2)C)nc(sc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C1CC1)C(=O)c1csc(n1)C
• InChI: InChI=1S/C20H23N3O2S/c1-12-3-5-14(6-4-12)16-9-23(20(25)18-11-26-13(2)21-18)10-17(16)22-19(24)15-7-8-15/h3-6,11,15-17H,7-10H2,1-2H3,(H,22,24)/t16-,17+/m0/s1
• InChIKey: XNNWYGWLDVLLCK-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.078704
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.315353
• LogD (pH = 7.4): 2.3153558
• Log P: 2.3153558
• 摩尔折射率: 101.1189 cm^3
• 极化性: 38.57137 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.94
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4