2-(3-hydroxypropyl)-9-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 613263
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: n1c(noc1C(C)C)CN1CCC2(CN(C(=O)CC2)CCCO)CC1
• Canonical SMILES: OCCCN1CC2(CCN(CC2)Cc2noc(n2)C(C)C)CCC1=O
• InChI: InChI=1S/C18H30N4O3/c1-14(2)17-19-15(20-25-17)12-21-9-6-18(7-10-21)5-4-16(24)22(13-18)8-3-11-23/h14,23H,3-13H2,1-2H3
• InChIKey: PMPUECPVJZCMKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypropyl)-9-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-hydroxypropyl)-9-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-hydroxypropyl)-9-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-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): 0.056336816
• LogD (pH = 7.4): 0.90386623
• Log P: 0.9387193
• 摩尔折射率: 96.6894 cm^3
• 极化性: 36.757393 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: 0.68
• LOG S: -2.34
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6