8-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 822152
• 分子式: C21H27N5O4
• 平均质量: 413.47018
• 单一同位素质量: 413.20630437
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CCc1nc([nH]n1)C)CC2)CCOc1ccccc1
• Canonical SMILES: O=C(N1CCC2(CC1)OC(=O)N(C2)CCOc1ccccc1)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C21H27N5O4/c1-16-22-18(24-23-16)7-8-19(27)25-11-9-21(10-12-25)15-26(20(28)30-21)13-14-29-17-5-3-2-4-6-17/h2-6H,7-15H2,1H3,(H,22,23,24)
• InChIKey: SVIJNXLFNRGLNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 9.131255
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0160941
• LogD (pH = 7.4): 1.0091171
• Log P: 1.0168889
• 摩尔折射率: 110.3122 cm^3
• 极化性: 42.102264 Å^3
• 极化表面积: 100.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.5
• 极化表面积: 100.65 Å^2
• 可自由旋转的化学键: 7