2-ethyl-8-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 597133
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)CCCn1ncnc1)CC2)CC
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)CCCn1cncn1
• InChI: InChI=1S/C16H25N5O2/c1-2-19-11-16(10-15(19)23)5-8-20(9-6-16)14(22)4-3-7-21-13-17-12-18-21/h12-13H,2-11H2,1H3
• InChIKey: ZYLZLCDKWLXCRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-ethyl-8-[4-(1,2,4-triazol-1-yl)butanoyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-ethyl-8-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8448099
• LogD (pH = 7.4): -0.8445675
• Log P: -0.8445644
• 摩尔折射率: 98.5998 cm^3
• 极化性: 33.039772 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.32
• LOG S: -2.57
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5