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

• ChemBase编号: 577319
• 分子式: C28H35N3O2
• 平均质量: 445.5964
• 单一同位素质量: 445.27292738
• SMILES: C12(C(C1)C(=O)NCCc1ncccc1)CCN(C(=O)C1(c3ccccc3)CCCCC1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)C1(CCCCC1)c1ccccc1)NCCc1ccccn1
• InChI: InChI=1S/C28H35N3O2/c32-25(30-18-12-23-11-5-8-17-29-23)24-21-27(24)15-19-31(20-16-27)26(33)28(13-6-2-7-14-28)22-9-3-1-4-10-22/h1,3-5,8-11,17,24H,2,6-7,12-16,18-21H2,(H,30,32)
• InChIKey: IMFDQRWPIOGKQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.356946
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6148558
• LogD (pH = 7.4): 3.6582692
• Log P: 3.658854
• 摩尔折射率: 129.0127 cm^3
• 极化性: 50.561977 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: 2.28
• LOG S: -6.0
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6