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

• ChemBase编号: 467342
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(c(c2ncon2)cccn1)N1CC2(CN(C(=O)CC2)CCCO)CCC1
• Canonical SMILES: OCCCN1CC2(CCCN(C2)c2ncccc2c2nocn2)CCC1=O
• InChI: InChI=1S/C19H25N5O3/c25-11-3-10-23-12-19(7-5-16(23)26)6-2-9-24(13-19)18-15(4-1-8-20-18)17-21-14-27-22-17/h1,4,8,14,25H,2-3,5-7,9-13H2
• InChIKey: VHDMKJVYJMGILU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypropyl)-8-[3-(1,2,4-oxadiazol-3-yl)pyridin-2-yl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-hydroxypropyl)-8-[3-(1,2,4-oxadiazol-3-yl)pyridin-2-yl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-hydroxypropyl)-8-[3-(1,2,4-oxadiazol-3-yl)-2-pyridinyl]-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): 1.0413058
• LogD (pH = 7.4): 1.2065508
• Log P: 1.2091494
• 摩尔折射率: 112.8362 cm^3
• 极化性: 38.466736 Å^3
• 极化表面积: 95.59 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: 6
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.35
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 5