9-{[6-(dimethylamino)pyridin-3-yl]methyl}-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 704117
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cnc(N(C)C)cc1)CC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCN(CC2)Cc2ccc(nc2)N(C)C)CCC1=O
• InChI: InChI=1S/C20H32N4O2/c1-22(2)18-5-4-17(14-21-18)15-23-11-8-20(9-12-23)7-6-19(26)24(16-20)10-3-13-25/h4-5,14,25H,3,6-13,15-16H2,1-2H3
• InChIKey: YBWSZNLBWVAPGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[6-(dimethylamino)pyridin-3-yl]methyl}-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-{[6-(dimethylamino)pyridin-3-yl]methyl}-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-{[6-(dimethylamino)pyridin-3-yl]methyl}-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.263043
• LogD (pH = 7.4): -0.49677706
• Log P: 0.6538726
• 摩尔折射率: 105.5057 cm^3
• 极化性: 40.08605 Å^3
• 极化表面积: 59.91 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: 0.73
• LOG S: -2.45
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 6