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

• ChemBase编号: 439226
• 分子式: C26H38N4O3
• 平均质量: 454.60492
• 单一同位素质量: 454.2943911
• SMILES: C12(C(C1)C(=O)NCCc1ncccc1)CCN(C(=O)C1(N3CCOCC3)CCCCC1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)C1(CCCCC1)N1CCOCC1)NCCc1ccccn1
• InChI: InChI=1S/C26H38N4O3/c31-23(28-13-7-21-6-2-5-12-27-21)22-20-25(22)10-14-29(15-11-25)24(32)26(8-3-1-4-9-26)30-16-18-33-19-17-30/h2,5-6,12,22H,1,3-4,7-11,13-20H2,(H,28,31)
• InChIKey: VEEDZRCLQSKIQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(morpholin-4-yl)cyclohexanecarbonyl]-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[1-(morpholin-4-yl)cyclohexanecarbonyl]-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-{[1-(4-morpholinyl)cyclohexyl]carbonyl}-N-[2-(2-pyridinyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.311675
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.014292705
• LogD (pH = 7.4): 1.4047542
• Log P: 1.5559492
• 摩尔折射率: 126.772 cm^3
• 极化性: 49.8275 Å^3
• 极化表面积: 74.77 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: 5
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.94
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6