(5-{[8-(2-methylquinolin-4-yl)-1,8-diazaspiro[4.5]decan-1-yl]methyl}furan-2-yl)methanol

• ChemBase编号: 560944
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: c1(N2CCC3(N(Cc4oc(cc4)CO)CCC3)CC2)c2c(nc(c1)C)cccc2
• Canonical SMILES: OCc1ccc(o1)CN1CCCC21CCN(CC2)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C24H29N3O2/c1-18-15-23(21-5-2-3-6-22(21)25-18)26-13-10-24(11-14-26)9-4-12-27(24)16-19-7-8-20(17-28)29-19/h2-3,5-8,15,28H,4,9-14,16-17H2,1H3
• InChIKey: FEMPVCBXWJVDAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{[8-(2-methylquinolin-4-yl)-1,8-diazaspiro[4.5]decan-1-yl]methyl}furan-2-yl)methanol
• IUPAC传统名: (5-{[8-(2-methylquinolin-4-yl)-1,8-diazaspiro[4.5]decan-1-yl]methyl}furan-2-yl)methanol
• 别名: (5-{[8-(2-methyl-4-quinolinyl)-1,8-diazaspiro[4.5]dec-1-yl]methyl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.72602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4189255
• LogD (pH = 7.4): -0.33967432
• Log P: 2.664058
• 摩尔折射率: 115.578 cm^3
• 极化性: 45.412487 Å^3
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.05
• LOG S: -3.65
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 4