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

• ChemBase编号: 336004
• 分子式: C19H32N4O3
• 平均质量: 364.48238
• 单一同位素质量: 364.2474409
• SMILES: n1c(noc1CC(C)C)CN1CC2(CN(C(=O)CC2)CCCO)CCC1
• Canonical SMILES: OCCCN1CC2(CCCN(C2)Cc2noc(n2)CC(C)C)CCC1=O
• InChI: InChI=1S/C19H32N4O3/c1-15(2)11-17-20-16(21-26-17)12-22-8-3-6-19(13-22)7-5-18(25)23(14-19)9-4-10-24/h15,24H,3-14H2,1-2H3
• InChIKey: VIPNAEADPRVFAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypropyl)-8-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-hydroxypropyl)-8-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-hydroxypropyl)-8-[(5-isobutyl-1,2,4-oxadiazol-3-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4577992
• LogD (pH = 7.4): 1.246636
• Log P: 1.2761674
• 摩尔折射率: 101.1105 cm^3
• 极化性: 38.591915 Å^3
• 极化表面积: 82.7 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: 6
• 质子供体: 1
• Log P: 1.34
• LOG S: -3.0
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 7