6-(3-methylbenzoyl)-N-[(6-methylpyridin-2-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 438745
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: C12(C(C1)C(=O)NCc1nc(ccc1)C)CCN(C(=O)c1cc(ccc1)C)CC2
• Canonical SMILES: Cc1cccc(n1)CNC(=O)C1CC21CCN(CC2)C(=O)c1cccc(c1)C
• InChI: InChI=1S/C23H27N3O2/c1-16-5-3-7-18(13-16)22(28)26-11-9-23(10-12-26)14-20(23)21(27)24-15-19-8-4-6-17(2)25-19/h3-8,13,20H,9-12,14-15H2,1-2H3,(H,24,27)
• InChIKey: QORORVWMQQXZPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-methylbenzoyl)-N-[(6-methylpyridin-2-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(3-methylbenzoyl)-N-[(6-methylpyridin-2-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(3-methylbenzoyl)-N-[(6-methyl-2-pyridinyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.068052
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0310829
• LogD (pH = 7.4): 2.1162817
• Log P: 2.1174867
• 摩尔折射率: 108.8183 cm^3
• 极化性: 41.70648 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.24
• LOG S: -5.69
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4