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

• ChemBase编号: 439982
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: [C@H]1([C@@H](c2c(nc([nH]2)CC)C)CN(C1)C)C(=O)N(Cc1noc(c1)C)C
• Canonical SMILES: CCc1nc(c([nH]1)[C@H]1CN(C[C@@H]1C(=O)N(Cc1noc(c1)C)C)C)C
• InChI: InChI=1S/C18H27N5O2/c1-6-16-19-12(3)17(20-16)14-9-22(4)10-15(14)18(24)23(5)8-13-7-11(2)25-21-13/h7,14-15H,6,8-10H2,1-5H3,(H,19,20)/t14-,15-/m0/s1
• InChIKey: YEJHVZJMVRSTJR-GJZGRUSLSA-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-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidine-3-carboxamide
• IUPAC传统名: (3R,4R)-4-(2-ethyl-5-methyl-3H-imidazol-4-yl)-N,1-dimethyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidine-3-carboxamide
• 别名: (3R*,4R*)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-N,1-dimethyl-N-[(5-methylisoxazol-3-yl)methyl]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): -3.867018
• LogD (pH = 7.4): -1.4616051
• Log P: 0.12600806
• 摩尔折射率: 97.0259 cm^3
• 极化性: 36.609188 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: -0.54
• LOG S: -2.57
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 5