6-(3,5-dimethylbenzoyl)-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 522617
• 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)c1cc(cc(c1)C)C)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1cc(C)cc(c1)C)NCCc1ccccn1
• InChI: InChI=1S/C24H29N3O2/c1-17-13-18(2)15-19(14-17)23(29)27-11-7-24(8-12-27)16-21(24)22(28)26-10-6-20-5-3-4-9-25-20/h3-5,9,13-15,21H,6-8,10-12,16H2,1-2H3,(H,26,28)
• InChIKey: HFBAEEZGQYBRLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3,5-dimethylbenzoyl)-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(3,5-dimethylbenzoyl)-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(3,5-dimethylbenzoyl)-N-[2-(2-pyridinyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -6.01
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 1.31

JChem

• 摩尔折射率: 113.9674 cm^3
• 极化性: 43.549103 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
• Acid pKa: 15.330752
• 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