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

• ChemBase编号: 330877
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c1([C@@H]2[C@@H](C(=O)NCCCn3cncc3)CN(C2)C)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)[C@H]1CN(C[C@@H]1C(=O)NCCCn1cncc1)C)C
• InChI: InChI=1S/C18H28N6O/c1-4-16-21-13(2)17(22-16)14-10-23(3)11-15(14)18(25)20-6-5-8-24-9-7-19-12-24/h7,9,12,14-15H,4-6,8,10-11H2,1-3H3,(H,20,25)(H,21,22)/t14-,15-/m0/s1
• InChIKey: IQJGWTYXGWCMFR-GJZGRUSLSA-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-[3-(1H-imidazol-1-yl)propyl]-1-methylpyrrolidine-3-carboxamide
• IUPAC传统名: (3R,4R)-4-(2-ethyl-5-methyl-3H-imidazol-4-yl)-N-[3-(imidazol-1-yl)propyl]-1-methylpyrrolidine-3-carboxamide
• 别名: (3R*,4R*)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-N-[3-(1H-imidazol-1-yl)propyl]-1-methylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.630788
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.0309396
• LogD (pH = 7.4): -2.184534
• Log P: -0.5008331
• 摩尔折射率: 98.253 cm^3
• 极化性: 37.505096 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.85
• LOG S: -2.3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 7