3-methyl-8-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 557131
• 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)CCCn1ncnc1)CCC2)C
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)C(=O)CCCn1ncnc1
• InChI: InChI=1S/C15H23N5O3/c1-18-10-15(23-14(18)22)5-3-7-19(9-6-15)13(21)4-2-8-20-12-16-11-17-20/h11-12H,2-10H2,1H3
• InChIKey: YDBNBQRNIAEKOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 3-methyl-8-[4-(1,2,4-triazol-1-yl)butanoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 3-methyl-8-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.49899435
• LogD (pH = 7.4): -0.49875206
• Log P: -0.49874896
• 摩尔折射率: 95.2012 cm^3
• 极化性: 31.941082 Å^3
• 极化表面积: 80.56 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: 0
• Log P: -0.49
• LOG S: -2.44
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 4