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

• ChemBase编号: 346711
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: C12(C(=O)N(CCC2)CCO)CN(Cc2nc(no2)C)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)Cc1onc(n1)C
• InChI: InChI=1S/C14H22N4O3/c1-11-15-12(21-16-11)9-17-6-4-14(10-17)3-2-5-18(7-8-19)13(14)20/h19H,2-10H2,1H3
• InChIKey: BAVFWSNHBBKVIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxyethyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-hydroxyethyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-hydroxyethyl)-2-[(3-methyl-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5361571
• LogD (pH = 7.4): -0.8061978
• Log P: -0.28274536
• 摩尔折射率: 78.0734 cm^3
• 极化性: 29.432945 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.37
• LOG S: -2.34
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4