6-(2,4-dimethylbenzoyl)-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 522890
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: C12(C(C1)C(=O)NCCc1ncccc1)CCN(C(=O)c1c(cc(cc1)C)C)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1ccc(cc1C)C)NCCc1ccccn1
• InChI: InChI=1S/C24H29N3O2/c1-17-6-7-20(18(2)15-17)23(29)27-13-9-24(10-14-27)16-21(24)22(28)26-12-8-19-5-3-4-11-25-19/h3-7,11,15,21H,8-10,12-14,16H2,1-2H3,(H,26,28)
• InChIKey: JETDLUQETVFHFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,4-dimethylbenzoyl)-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(2,4-dimethylbenzoyl)-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(2,4-dimethylbenzoyl)-N-[2-(2-pyridinyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.272618
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.692553
• LogD (pH = 7.4): 2.735966
• Log P: 2.7365508
• 摩尔折射率: 113.9674 cm^3
• 极化性: 43.54995 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.31
• LOG S: -5.81
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5