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

• ChemBase编号: 837313
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: n1c(N2CC3(C(=O)N(CCC3)CCO)CC2)onc1c1ccccc1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H22N4O3/c23-12-11-21-9-4-7-18(16(21)24)8-10-22(13-18)17-19-15(20-25-17)14-5-2-1-3-6-14/h1-3,5-6,23H,4,7-13H2
• InChIKey: VYLSPSCBDYKLMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxyethyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-hydroxyethyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-hydroxyethyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)-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): 2.3524482
• LogD (pH = 7.4): 2.35245
• Log P: 2.35245
• 摩尔折射率: 104.8923 cm^3
• 极化性: 35.657883 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: 5
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.51
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4