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

• ChemBase编号: 383297
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: n1c(noc1CN1CC2(CN(C(=O)CC2)CCCO)CCC1)C(C)C
• Canonical SMILES: OCCCN1CC2(CCCN(C2)Cc2onc(n2)C(C)C)CCC1=O
• InChI: InChI=1S/C18H30N4O3/c1-14(2)17-19-15(25-20-17)11-21-8-3-6-18(12-21)7-5-16(24)22(13-18)9-4-10-23/h14,23H,3-13H2,1-2H3
• InChIKey: QDQGCIJTAVAIOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypropyl)-8-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-hydroxypropyl)-8-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-hydroxypropyl)-8-[(3-isopropyl-1,2,4-oxadiazol-5-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): -0.36530468
• LogD (pH = 7.4): 0.95616126
• Log P: 1.0846589
• 摩尔折射率: 96.5354 cm^3
• 极化性: 36.757027 Å^3
• 极化表面积: 82.7 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: 6
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.45
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6