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

• ChemBase编号: 415598
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: C12(C(C1)C(=O)NCCc1ncccc1)CCN(C(=O)c1ccc(C=C)cc1)CC2
• Canonical SMILES: C=Cc1ccc(cc1)C(=O)N1CCC2(CC1)CC2C(=O)NCCc1ccccn1
• InChI: InChI=1S/C24H27N3O2/c1-2-18-6-8-19(9-7-18)23(29)27-15-11-24(12-16-27)17-21(24)22(28)26-14-10-20-5-3-4-13-25-20/h2-9,13,21H,1,10-12,14-17H2,(H,26,28)
• InChIKey: JLOBPSGYXVQUAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.284133
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4024124
• LogD (pH = 7.4): 2.4458253
• Log P: 2.44641
• 摩尔折射率: 113.5713 cm^3
• 极化性: 43.53581 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 1.03
• LOG S: -5.61
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6