(3R,4R)-N-(2,3-dihydro-1H-inden-2-yl)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-N,1-dimethylpyrrolidine-3-carboxamide

• ChemBase编号: 585350
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: [C@H]1([C@@H](c2c(nc([nH]2)CC)C)CN(C1)C)C(=O)N(C1Cc2c(C1)cccc2)C
• Canonical SMILES: CCc1nc(c([nH]1)[C@H]1CN(C[C@@H]1C(=O)N(C1Cc2c(C1)cccc2)C)C)C
• InChI: InChI=1S/C22H30N4O/c1-5-20-23-14(2)21(24-20)18-12-25(3)13-19(18)22(27)26(4)17-10-15-8-6-7-9-16(15)11-17/h6-9,17-19H,5,10-13H2,1-4H3,(H,23,24)/t18-,19-/m0/s1
• InChIKey: GAYRUANAQAJMDM-OALUTQOASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.671793
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1602123
• LogD (pH = 7.4): 0.23499542
• Log P: 1.8687463
• 摩尔折射率: 108.6912 cm^3
• 极化性: 41.799477 Å^3
• 极化表面积: 52.23 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: 1.67
• LOG S: -3.3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4