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

• ChemBase编号: 343927
• 分子式: C15H24N4O4
• 平均质量: 324.37546
• 单一同位素质量: 324.17975527
• SMILES: C12(C(=O)N(CCC2)CCO)CN(Cc2nc(no2)COC)CC1
• Canonical SMILES: COCc1noc(n1)CN1CCC2(C1)CCCN(C2=O)CCO
• InChI: InChI=1S/C15H24N4O4/c1-22-10-12-16-13(23-17-12)9-18-6-4-15(11-18)3-2-5-19(7-8-20)14(15)21/h20H,2-11H2,1H3
• InChIKey: APLHIYVUWKLYHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5851283
• LogD (pH = 7.4): -0.9130635
• Log P: -0.51231515
• 摩尔折射率: 84.5268 cm^3
• 极化性: 32.07102 Å^3
• 极化表面积: 91.93 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: 7
• 质子供体: 1
• Log P: -0.53
• LOG S: -2.42
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 6