N-[(3S,4R)-1-(dimethyl-1,3-thiazole-5-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase编号: 649308
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: c1(C(=O)N2C[C@H]([C@H](NC(=O)C3CC3)C2)c2ccc(cc2)C)c(nc(s1)C)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C1CC1)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C21H25N3O2S/c1-12-4-6-15(7-5-12)17-10-24(11-18(17)23-20(25)16-8-9-16)21(26)19-13(2)22-14(3)27-19/h4-7,16-18H,8-11H2,1-3H3,(H,23,25)/t17-,18+/m0/s1
• InChIKey: RLRQOKCZDVIFGU-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(dimethyl-1,3-thiazole-5-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[(3S,4R)-1-(dimethyl-1,3-thiazole-5-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• 别名: N-[(3S*,4R*)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-4-(4-methylphenyl)-3-pyrrolidinyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.183621
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1932259
• LogD (pH = 7.4): 2.193314
• Log P: 2.193315
• 摩尔折射率: 105.8665 cm^3
• 极化性: 40.330173 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: 1.69
• LOG S: -3.44
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4