2-(3-hydroxypropyl)-8-(6-methylquinolin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 352842
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1(c2c3c(ncc2)ccc(c3)C)CC2(CN(C(=O)CC2)CCCO)CCC1
• Canonical SMILES: OCCCN1CC2(CCCN(C2)c2ccnc3c2cc(C)cc3)CCC1=O
• InChI: InChI=1S/C22H29N3O2/c1-17-4-5-19-18(14-17)20(7-10-23-19)24-11-2-8-22(15-24)9-6-21(27)25(16-22)12-3-13-26/h4-5,7,10,14,26H,2-3,6,8-9,11-13,15-16H2,1H3
• InChIKey: FDDWKNWDCFWVNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypropyl)-8-(6-methylquinolin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-hydroxypropyl)-8-(6-methylquinolin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-hydroxypropyl)-8-(6-methyl-4-quinolinyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.932523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.83945966
• LogD (pH = 7.4): 1.4206223
• Log P: 2.1626742
• 摩尔折射率: 107.6149 cm^3
• 极化性: 42.315517 Å^3
• 极化表面积: 56.67 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.07
• 极化表面积: 56.67 Å^2