2-[2-(3-hydroxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-6-(propan-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 790471
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(nc(ccc1C#N)C(C)C)N1CCC2(CN(C(=O)CC2)CCCO)CC1
• Canonical SMILES: OCCCN1CC2(CCN(CC2)c2nc(ccc2C#N)C(C)C)CCC1=O
• InChI: InChI=1S/C21H30N4O2/c1-16(2)18-5-4-17(14-22)20(23-18)24-11-8-21(9-12-24)7-6-19(27)25(15-21)10-3-13-26/h4-5,16,26H,3,6-13,15H2,1-2H3
• InChIKey: JKZZLYLSCUYVDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-hydroxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-6-(propan-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-[2-(3-hydroxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-6-isopropylpyridine-3-carbonitrile
• 别名: 2-[2-(3-hydroxypropyl)-3-oxo-2,9-diazaspiro[5.5]undec-9-yl]-6-isopropylnicotinonitrile

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): 1.9412472
• LogD (pH = 7.4): 1.9434364
• Log P: 1.9434643
• 摩尔折射率: 106.4775 cm^3
• 极化性: 40.32404 Å^3
• 极化表面积: 80.46 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: 2.04
• LOG S: -3.91
• 极化表面积: 80.46 Å^2
• 可自由旋转的化学键: 5