(3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methyl-N-(pyridin-3-yl)pyrrolidine-3-carboxamide

• ChemBase编号: 709447
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1([C@@H]2[C@@H](C(=O)Nc3cnccc3)CN(C2)C)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)[C@H]1CN(C[C@@H]1C(=O)Nc1cccnc1)C)C
• InChI: InChI=1S/C17H23N5O/c1-4-15-19-11(2)16(21-15)13-9-22(3)10-14(13)17(23)20-12-6-5-7-18-8-12/h5-8,13-14H,4,9-10H2,1-3H3,(H,19,21)(H,20,23)/t13-,14-/m0/s1
• InChIKey: FPRVTIYNIJBOPL-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methyl-N-(pyridin-3-yl)pyrrolidine-3-carboxamide
• IUPAC传统名: (3R,4R)-4-(2-ethyl-5-methyl-3H-imidazol-4-yl)-1-methyl-N-(pyridin-3-yl)pyrrolidine-3-carboxamide
• 别名: (3R*,4R*)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methyl-N-pyridin-3-ylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.527644
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.5785453
• LogD (pH = 7.4): -1.1167856
• Log P: 0.3321763
• 摩尔折射率: 90.8486 cm^3
• 极化性: 34.252453 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: -0.07
• LOG S: -2.74
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4