(3R,4R)-N-ethyl-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methyl-N-(oxan-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 684688
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: [C@H]1([C@@H](c2c(nc([nH]2)CC)C)CN(C1)C)C(=O)N(CC1CCOCC1)CC
• Canonical SMILES: CCN(C(=O)[C@H]1CN(C[C@@H]1c1[nH]c(nc1C)CC)C)CC1CCOCC1
• InChI: InChI=1S/C20H34N4O2/c1-5-18-21-14(3)19(22-18)16-12-23(4)13-17(16)20(25)24(6-2)11-15-7-9-26-10-8-15/h15-17H,5-13H2,1-4H3,(H,21,22)/t16-,17-/m0/s1
• InChIKey: VFLODEGBUXJFRB-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.671793
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.494408
• LogD (pH = 7.4): -1.0991999
• Log P: 0.53455114
• 摩尔折射率: 104.3859 cm^3
• 极化性: 40.265007 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.44
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6