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

• ChemBase编号: 314148
• 分子式: C22H24ClN3O2
• 平均质量: 397.89786
• 单一同位素质量: 397.1557047
• SMILES: C12(C(C1)C(=O)NCCc1ncccc1)CCN(C(=O)c1c(Cl)cccc1)CC2
• Canonical SMILES: Clc1ccccc1C(=O)N1CCC2(CC1)CC2C(=O)NCCc1ccccn1
• InChI: InChI=1S/C22H24ClN3O2/c23-19-7-2-1-6-17(19)21(28)26-13-9-22(10-14-26)15-18(22)20(27)25-12-8-16-5-3-4-11-24-16/h1-7,11,18H,8-10,12-15H2,(H,25,27)
• InChIKey: NHCONBLUDUBICM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 1.1
• LOG S: -5.42
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3

JChem

• LogD (pH = 5.5): 2.2697551
• LogD (pH = 7.4): 2.3131678
• Log P: 2.3137527
• 摩尔折射率: 108.6898 cm^3
• 极化性: 41.913483 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: 14.626255
• 质子受体: 3
• 质子供体: 1