(3R,4R)-N-(1-carbamoylcycloheptyl)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidine-3-carboxamide

• ChemBase编号: 663784
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: c1([C@@H]2[C@@H](C(=O)NC3(C(=O)N)CCCCCC3)CN(C2)C)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1[nH]c(c(n1)C)[C@H]1CN(C[C@@H]1C(=O)NC1(CCCCCC1)C(=O)N)C
• InChI: InChI=1S/C20H33N5O2/c1-4-16-22-13(2)17(23-16)14-11-25(3)12-15(14)18(26)24-20(19(21)27)9-7-5-6-8-10-20/h14-15H,4-12H2,1-3H3,(H2,21,27)(H,22,23)(H,24,26)/t14-,15-/m0/s1
• InChIKey: BPZMNCNGVPRXRK-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-N-(1-carbamoylcycloheptyl)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidine-3-carboxamide
• IUPAC传统名: (3R,4R)-N-(1-carbamoylcycloheptyl)-4-(2-ethyl-5-methyl-3H-imidazol-4-yl)-1-methylpyrrolidine-3-carboxamide
• 别名: (3R*,4R*)-N-[1-(aminocarbonyl)cycloheptyl]-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.658527
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.2971346
• LogD (pH = 7.4): -0.8756012
• Log P: 0.67530733
• 摩尔折射率: 105.0089 cm^3
• 极化性: 40.79027 Å^3
• 极化表面积: 104.11 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: 3
• Log P: -0.15
• LOG S: -3.12
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 5