3-methyl-8-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 781308
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1CCC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: CN1CC2(OC1=O)CCN(CC2)C(=O)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C17H19N5O3/c1-20-12-17(25-16(20)24)7-9-21(10-8-17)15(23)14-11-22(19-18-14)13-5-3-2-4-6-13/h2-6,11H,7-10,12H2,1H3
• InChIKey: OAEQBJDXECKRME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.98726654
• LogD (pH = 7.4): 0.9872666
• Log P: 0.9872666
• 摩尔折射率: 90.543 cm^3
• 极化性: 34.591393 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.26
• LOG S: -3.22
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 2