N-[2-(cyclohex-1-en-1-yl)ethyl]-6-[(4-oxo-4H-chromen-3-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 327465
• 分子式: C26H32N2O3
• 平均质量: 420.54388
• 单一同位素质量: 420.24129289
• SMILES: C12(C(C1)C(=O)NCCC1=CCCCC1)CCN(Cc1c(=O)c3c(oc1)cccc3)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1coc2c(c1=O)cccc2)NCCC1=CCCCC1
• InChI: InChI=1S/C26H32N2O3/c29-24-20(18-31-23-9-5-4-8-21(23)24)17-28-14-11-26(12-15-28)16-22(26)25(30)27-13-10-19-6-2-1-3-7-19/h4-6,8-9,18,22H,1-3,7,10-17H2,(H,27,30)
• InChIKey: YZMJDVIVGBZNAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-6-[(4-oxo-4H-chromen-3-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-6-[(4-oxochromen-3-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-6-[(4-oxo-4H-chromen-3-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.700957
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4259647
• LogD (pH = 7.4): 2.9467537
• Log P: 3.1815095
• 摩尔折射率: 122.742 cm^3
• 极化性: 47.22437 Å^3
• 极化表面积: 58.64 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: 4
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.46
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 6