9-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 379488
• 分子式: C19H30N4O2S
• 平均质量: 378.5321
• 单一同位素质量: 378.20894722
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cnc(nc1)SCC)CC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCN(CC2)Cc2cnc(nc2)SCC)CCC1=O
• InChI: InChI=1S/C19H30N4O2S/c1-2-26-18-20-12-16(13-21-18)14-22-9-6-19(7-10-22)5-4-17(25)23(15-19)8-3-11-24/h12-13,24H,2-11,14-15H2,1H3
• InChIKey: QMCFEQKZWOPDKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-{[2-(ethylthio)pyrimidin-5-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): -1.2699673
• LogD (pH = 7.4): 0.40036732
• Log P: 0.80556643
• 摩尔折射率: 107.0875 cm^3
• 极化性: 41.13806 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.69
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 7