(3R,4R)-N,1-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(2-methyl-1H-imidazol-5-yl)pyrrolidine-3-carboxamide

• ChemBase编号: 645338
• 分子式: C17H25N5OS
• 平均质量: 347.4783
• 单一同位素质量: 347.17798145
• SMILES: [C@H]1([C@@H](c2[nH]c(nc2)C)CN(C1)C)C(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: CN1C[C@@H]([C@H](C1)c1cnc([nH]1)C)C(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C17H25N5OS/c1-11-16(24-10-19-11)5-6-22(4)17(23)14-9-21(3)8-13(14)15-7-18-12(2)20-15/h7,10,13-14H,5-6,8-9H2,1-4H3,(H,18,20)/t13-,14-/m0/s1
• InChIKey: JDTYDKPEMRONKR-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-N,1-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(2-methyl-1H-imidazol-5-yl)pyrrolidine-3-carboxamide
• IUPAC传统名: (3R,4R)-N,1-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(2-methyl-3H-imidazol-4-yl)pyrrolidine-3-carboxamide
• 别名: (3R*,4R*)-N,1-dimethyl-4-(2-methyl-1H-imidazol-5-yl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.379148
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9025047
• LogD (pH = 7.4): -1.7147627
• Log P: -0.14021298
• 摩尔折射率: 96.1874 cm^3
• 极化性: 36.63054 Å^3

Provided by Chembridge

• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: -0.76
• LOG S: -2.39