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

• ChemBase编号: 374847
• 分子式: C22H23ClFN3O2
• 平均质量: 415.8883232
• 单一同位素质量: 415.14628289
• SMILES: C12(C(C1)C(=O)NCCc1ncccc1)CCN(C(=O)c1c(cc(cc1)F)Cl)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1ccc(cc1Cl)F)NCCc1ccccn1
• InChI: InChI=1S/C22H23ClFN3O2/c23-19-13-15(24)4-5-17(19)21(29)27-11-7-22(8-12-27)14-18(22)20(28)26-10-6-16-3-1-2-9-25-16/h1-5,9,13,18H,6-8,10-12,14H2,(H,26,28)
• InChIKey: HKKBKZYWVQHFAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.514107
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.412457
• LogD (pH = 7.4): 2.4558697
• Log P: 2.4564545
• 摩尔折射率: 108.9062 cm^3
• 极化性: 41.62218 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: 1.26
• LOG S: -5.78
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5