(3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-N,1-dimethyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 566053
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: [C@H]1([C@@H](c2c(nc([nH]2)CC)C)CN(C1)C)C(=O)N(Cc1noc2c1CCCC2)C
• Canonical SMILES: CCc1nc(c([nH]1)[C@H]1CN(C[C@@H]1C(=O)N(Cc1noc2c1CCCC2)C)C)C
• InChI: InChI=1S/C21H31N5O2/c1-5-19-22-13(2)20(23-19)15-10-25(3)11-16(15)21(27)26(4)12-17-14-8-6-7-9-18(14)28-24-17/h15-16H,5-12H2,1-4H3,(H,22,23)/t15-,16-/m0/s1
• InChIKey: OOXDDVJPIAQUQC-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-N,1-dimethyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: (3R,4R)-4-(2-ethyl-5-methyl-3H-imidazol-4-yl)-N,1-dimethyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: (3R*,4R*)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-N,1-dimethyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.671792
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.847574
• LogD (pH = 7.4): -0.44062266
• Log P: 1.1427946
• 摩尔折射率: 109.3899 cm^3
• 极化性: 41.320488 Å^3
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.59
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 5