6-[1-(morpholin-4-yl)cyclohexanecarbonyl]-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 641618
• 分子式: C27H40N4O3
• 平均质量: 468.6315
• 单一同位素质量: 468.31004116
• SMILES: C12(C(C1)C(=O)NCCCc1ccncc1)CCN(C(=O)C1(N3CCOCC3)CCCCC1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)C1(CCCCC1)N1CCOCC1)NCCCc1ccncc1
• InChI: InChI=1S/C27H40N4O3/c32-24(29-12-4-5-22-6-13-28-14-7-22)23-21-26(23)10-15-30(16-11-26)25(33)27(8-2-1-3-9-27)31-17-19-34-20-18-31/h6-7,13-14,23H,1-5,8-12,15-21H2,(H,29,32)
• InChIKey: PKVDMEFRGXAEGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(morpholin-4-yl)cyclohexanecarbonyl]-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[1-(morpholin-4-yl)cyclohexanecarbonyl]-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-{[1-(4-morpholinyl)cyclohexyl]carbonyl}-N-[3-(4-pyridinyl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.371203
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.32774937
• LogD (pH = 7.4): 1.8183409
• Log P: 1.9706945
• 摩尔折射率: 131.9508 cm^3
• 极化性: 51.666874 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.09
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7