(3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-N,1-dimethyl-N-[(6-methyl-1H-1,3-benzodiazol-2-yl)methyl]pyrrolidine-3-carboxamide

• ChemBase编号: 780149
• 分子式: C22H30N6O
• 平均质量: 394.5132
• 单一同位素质量: 394.24810961
• SMILES: [C@H]1([C@@H](c2c(nc([nH]2)CC)C)CN(C1)C)C(=O)N(Cc1nc2c([nH]1)cc(cc2)C)C
• Canonical SMILES: CCc1nc(c([nH]1)[C@H]1CN(C[C@@H]1C(=O)N(Cc1nc2c([nH]1)cc(cc2)C)C)C)C
• InChI: InChI=1S/C22H30N6O/c1-6-19-23-14(3)21(26-19)15-10-27(4)11-16(15)22(29)28(5)12-20-24-17-8-7-13(2)9-18(17)25-20/h7-9,15-16H,6,10-12H2,1-5H3,(H,23,26)(H,24,25)/t15-,16-/m0/s1
• InChIKey: BKYUADFSJHKXLD-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-[(6-methyl-1H-1,3-benzodiazol-2-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-3H-1,3-benzodiazol-2-yl)methyl]pyrrolidine-3-carboxamide
• 别名: (3R*,4R*)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-N,1-dimethyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.682758
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8380404
• LogD (pH = 7.4): -0.32483196
• Log P: 1.3532755
• 摩尔折射率: 114.2351 cm^3
• 极化性: 44.926537 Å^3
• 极化表面积: 80.91 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: 1.21
• LOG S: -3.11
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5