2-(3-hydroxypropyl)-9-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 339955
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCc1cn(nc1)C)CC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCN(CC2)C(=O)CCc2cnn(c2)C)CCC1=O
• InChI: InChI=1S/C19H30N4O3/c1-21-14-16(13-20-21)3-4-17(25)22-10-7-19(8-11-22)6-5-18(26)23(15-19)9-2-12-24/h13-14,24H,2-12,15H2,1H3
• InChIKey: CSUYGVUQIXSAJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypropyl)-9-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-hydroxypropyl)-9-[3-(1-methylpyrazol-4-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-hydroxypropyl)-9-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6218702
• LogD (pH = 7.4): -0.6217679
• Log P: -0.62176657
• 摩尔折射率: 110.8054 cm^3
• 极化性: 38.13288 Å^3
• 极化表面积: 78.67 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: -0.31
• LOG S: -2.89
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6