1-[(3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidine-3-carbonyl]piperidin-4-ol

• ChemBase编号: 373142
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: [C@H]1([C@@H](c2c(nc([nH]2)CC)C)CN(C1)C)C(=O)N1CCC(CC1)O
• Canonical SMILES: CCc1nc(c([nH]1)[C@H]1CN(C[C@@H]1C(=O)N1CCC(CC1)O)C)C
• InChI: InChI=1S/C17H28N4O2/c1-4-15-18-11(2)16(19-15)13-9-20(3)10-14(13)17(23)21-7-5-12(22)6-8-21/h12-14,22H,4-10H2,1-3H3,(H,18,19)/t13-,14-/m0/s1
• InChIKey: QSXSFXHVPABLCQ-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidine-3-carbonyl]piperidin-4-ol
• IUPAC传统名: 1-[(3R,4R)-4-(2-ethyl-5-methyl-3H-imidazol-4-yl)-1-methylpyrrolidine-3-carbonyl]piperidin-4-ol
• 别名: 1-{[(3R*,4R*)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidin-3-yl]carbonyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.553847
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.9549427
• LogD (pH = 7.4): -2.559735
• Log P: -0.9259841
• 摩尔折射率: 90.0681 cm^3
• 极化性: 34.676258 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.69
• LOG S: -2.26
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 3