2-(3-hydroxypropyl)-8-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 589336
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1(nnc(o1)CN1CC2(CN(C(=O)CC2)CCCO)CCC1)c1cnccc1
• Canonical SMILES: OCCCN1CC2(CCCN(C2)Cc2nnc(o2)c2cccnc2)CCC1=O
• InChI: InChI=1S/C20H27N5O3/c26-11-3-10-25-15-20(7-5-18(25)27)6-2-9-24(14-20)13-17-22-23-19(28-17)16-4-1-8-21-12-16/h1,4,8,12,26H,2-3,5-7,9-11,13-15H2
• InChIKey: UXYBLLKNFBWOEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypropyl)-8-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-hydroxypropyl)-8-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-hydroxypropyl)-8-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7598932
• LogD (pH = 7.4): -1.1403583
• Log P: -0.8133449
• 摩尔折射率: 115.9638 cm^3
• 极化性: 40.680336 Å^3
• 极化表面积: 95.59 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: 7
• 质子供体: 1
• Log P: -0.35
• LOG S: -3.02
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 6