9-[6-(dimethylamino)pyridine-3-carbonyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 744726
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCCO)CC1)c1cnc(N(C)C)cc1
• Canonical SMILES: OCCCN1CC2(CCN(CC2)C(=O)c2ccc(nc2)N(C)C)CCC1=O
• InChI: InChI=1S/C20H30N4O3/c1-22(2)17-5-4-16(14-21-17)19(27)23-11-8-20(9-12-23)7-6-18(26)24(15-20)10-3-13-25/h4-5,14,25H,3,6-13,15H2,1-2H3
• InChIKey: FZRYJDKMFVSTBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[6-(dimethylamino)pyridine-3-carbonyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[6-(dimethylamino)pyridine-3-carbonyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-{[6-(dimethylamino)pyridin-3-yl]carbonyl}-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): -0.09010948
• LogD (pH = 7.4): 0.0090334695
• Log P: 0.010468273
• 摩尔折射率: 105.8348 cm^3
• 极化性: 39.58207 Å^3
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.05
• LOG S: -3.28
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 5