6-(2,3-dimethylquinoxaline-6-carbonyl)-N-[2-(3-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 355723
• 分子式: C28H32N4O3
• 平均质量: 472.57868
• 单一同位素质量: 472.2474409
• SMILES: C12(C(C1)C(=O)NCCc1cc(OC)ccc1)CCN(C(=O)c1cc3nc(c(nc3cc1)C)C)CC2
• Canonical SMILES: COc1cccc(c1)CCNC(=O)C1CC21CCN(CC2)C(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C28H32N4O3/c1-18-19(2)31-25-16-21(7-8-24(25)30-18)27(34)32-13-10-28(11-14-32)17-23(28)26(33)29-12-9-20-5-4-6-22(15-20)35-3/h4-8,15-16,23H,9-14,17H2,1-3H3,(H,29,33)
• InChIKey: BANODHUGUMEMND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,3-dimethylquinoxaline-6-carbonyl)-N-[2-(3-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(2,3-dimethylquinoxaline-6-carbonyl)-N-[2-(3-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(2,3-dimethyl-6-quinoxalinyl)carbonyl]-N-[2-(3-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.433753
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3283825
• LogD (pH = 7.4): 2.3284576
• Log P: 2.3284585
• 摩尔折射率: 133.6583 cm^3
• 极化性: 52.693348 Å^3
• 极化表面积: 84.42 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: 5
• 质子供体: 1
• Log P: 2.09
• LOG S: -6.5
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5