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

• ChemBase编号: 691824
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: C(=O)(C(n1nccc1)CC)N1CCC2(CN(C(=O)C2)CC)CC1
• Canonical SMILES: CCC(C(=O)N1CCC2(CC1)CC(=O)N(C2)CC)n1cccn1
• InChI: InChI=1S/C17H26N4O2/c1-3-14(21-9-5-8-18-21)16(23)20-10-6-17(7-11-20)12-15(22)19(4-2)13-17/h5,8-9,14H,3-4,6-7,10-13H2,1-2H3
• InChIKey: XUGMIHNZOZPJLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.40746325
• LogD (pH = 7.4): 0.40756664
• Log P: 0.40756798
• 摩尔折射率: 98.9892 cm^3
• 极化性: 33.895203 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.55
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4