3-(pentan-2-yl)-8-(1H-1,2,4-triazole-5-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 485534
• 分子式: C15H23N5O3
• 平均质量: 321.37482
• 单一同位素质量: 321.18008962
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1ncn[nH]1)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1ncn[nH]1)C
• InChI: InChI=1S/C15H23N5O3/c1-3-4-11(2)20-9-15(23-14(20)22)5-7-19(8-6-15)13(21)12-16-10-17-18-12/h10-11H,3-9H2,1-2H3,(H,16,17,18)
• InChIKey: JHOGIQWWIKLICW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pentan-2-yl)-8-(1H-1,2,4-triazole-5-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-(pentan-2-yl)-8-(2H-1,2,4-triazole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(1-methylbutyl)-8-(1H-1,2,4-triazol-5-ylcarbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 6.1654873
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5495004
• LogD (pH = 7.4): -0.4748084
• Log P: 0.6321569
• 摩尔折射率: 84.8274 cm^3
• 极化性: 31.748259 Å^3
• 极化表面积: 91.42 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: 0.62
• LOG S: -2.07
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 4