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

• ChemBase编号: 324874
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: n1c(noc1CN1CC2(C(=O)N(CCC2)CCO)CC1)C(C)C
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)Cc1onc(n1)C(C)C
• InChI: InChI=1S/C16H26N4O3/c1-12(2)14-17-13(23-18-14)10-19-7-5-16(11-19)4-3-6-20(8-9-21)15(16)22/h12,21H,3-11H2,1-2H3
• InChIKey: NHVPSQYAVASWRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxyethyl)-2-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-hydroxyethyl)-2-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-hydroxyethyl)-2-[(3-isopropyl-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): -1.2728035
• LogD (pH = 7.4): 0.43466535
• Log P: 0.9028861
• 摩尔折射率: 87.2748 cm^3
• 极化性: 33.091827 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: 0.5
• LOG S: -1.98
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5