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

• ChemBase编号: 554440
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: c1([C@@H]2[C@@H](C(=O)NCc3nc(no3)C(C)C)CN(C2)C)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)[C@H]1CN(C[C@@H]1C(=O)NCc1onc(n1)C(C)C)C)C
• InChI: InChI=1S/C18H28N6O2/c1-6-14-20-11(4)16(21-14)12-8-24(5)9-13(12)18(25)19-7-15-22-17(10(2)3)23-26-15/h10,12-13H,6-9H2,1-5H3,(H,19,25)(H,20,21)/t12-,13-/m0/s1
• InChIKey: RWAITTFRTSFALY-STQMWFEESA-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-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidine-3-carboxamide
• IUPAC传统名: (3R,4R)-4-(2-ethyl-5-methyl-3H-imidazol-4-yl)-N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-1-methylpyrrolidine-3-carboxamide
• 别名: (3R*,4R*)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-1-methylpyrrolidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9505572
• LogD (pH = 7.4): -0.42264643
• Log P: 1.0318385
• 摩尔折射率: 99.8286 cm^3
• 极化性: 37.59363 Å^3
• 极化表面积: 99.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.742991

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.37
• LOG S: -2.82
• 极化表面积: 99.94 Å^2
• 可自由旋转的化学键: 6