2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 790722
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: C12(C(=O)N(CCC2)CCO)CN(Cc2nc(no2)CC)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)Cc1onc(n1)CC
• InChI: InChI=1S/C15H24N4O3/c1-2-12-16-13(22-17-12)10-18-7-5-15(11-18)4-3-6-19(8-9-20)14(15)21/h20H,2-11H2,1H3
• InChIKey: QUVGDAANFGKLSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8457341
• LogD (pH = 7.4): -0.1273197
• Log P: 0.36622456
• 摩尔折射率: 82.7003 cm^3
• 极化性: 31.261553 Å^3
• 极化表面积: 82.7 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: 0.16
• LOG S: -2.9
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5