7-[(3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidine-3-carbonyl]-1-oxa-7-azaspiro[3.5]nonane

• ChemBase编号: 499863
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: [C@H]1([C@@H](c2c(nc([nH]2)CC)C)CN(C1)C)C(=O)N1CCC2(OCC2)CC1
• Canonical SMILES: CCc1nc(c([nH]1)[C@H]1CN(C[C@@H]1C(=O)N1CCC2(CC1)CCO2)C)C
• InChI: InChI=1S/C19H30N4O2/c1-4-16-20-13(2)17(21-16)14-11-22(3)12-15(14)18(24)23-8-5-19(6-9-23)7-10-25-19/h14-15H,4-12H2,1-3H3,(H,20,21)/t14-,15-/m0/s1
• InChIKey: NOVSGISSJKWOEQ-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidine-3-carbonyl]-1-oxa-7-azaspiro[3.5]nonane
• IUPAC传统名: 7-[(3R,4R)-4-(2-ethyl-5-methyl-3H-imidazol-4-yl)-1-methylpyrrolidine-3-carbonyl]-1-oxa-7-azaspiro[3.5]nonane
• 别名: 7-{[(3R*,4R*)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidin-3-yl]carbonyl}-1-oxa-7-azaspiro[3.5]nonane

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): -4.499613
• LogD (pH = 7.4): -2.104405
• Log P: -0.47065407
• 摩尔折射率: 97.6053 cm^3
• 极化性: 37.700726 Å^3
• 极化表面积: 61.46 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: 1
• Log P: -0.11
• LOG S: -2.94
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3