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

• ChemBase编号: 351668
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1([C@@H]2[C@@H](C(=O)NCc3c(c4c(o3)cccc4)C)CN(C2)C)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)[C@H]1CN(C[C@@H]1C(=O)NCc1oc2c(c1C)cccc2)C)C
• InChI: InChI=1S/C22H28N4O2/c1-5-20-24-14(3)21(25-20)16-11-26(4)12-17(16)22(27)23-10-19-13(2)15-8-6-7-9-18(15)28-19/h6-9,16-17H,5,10-12H2,1-4H3,(H,23,27)(H,24,25)/t16-,17-/m0/s1
• InChIKey: ZWBZRJXKWGKCNF-IRXDYDNUSA-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-[(3-methyl-1-benzofuran-2-yl)methyl]pyrrolidine-3-carboxamide
• IUPAC传统名: (3R,4R)-4-(2-ethyl-5-methyl-3H-imidazol-4-yl)-1-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]pyrrolidine-3-carboxamide
• 别名: (3R*,4R*)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.9000025
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.109811
• LogD (pH = 7.4): 0.29451135
• Log P: 1.8492993
• 摩尔折射率: 109.8195 cm^3
• 极化性: 43.144203 Å^3
• 极化表面积: 74.16 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: 4
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.48
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 5