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

• ChemBase编号: 693260
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: n1c(onc1CN1CCC2(CN(C(=O)CC2)CCCO)CC1)C1CC1
• Canonical SMILES: OCCCN1CC2(CCN(CC2)Cc2noc(n2)C2CC2)CCC1=O
• InChI: InChI=1S/C18H28N4O3/c23-11-1-8-22-13-18(5-4-16(22)24)6-9-21(10-7-18)12-15-19-17(25-20-15)14-2-3-14/h14,23H,1-13H2
• InChIKey: ATLPDWANKSVKHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-hydroxypropyl)-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): -0.41295817
• LogD (pH = 7.4): 0.4335331
• Log P: 0.468285
• 摩尔折射率: 94.8872 cm^3
• 极化性: 36.0401 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: -0.22
• LOG S: -2.86
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6