2-[2-(dimethylamino)ethyl]-9-[2-(1H-pyrazol-1-yl)butanoyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 377949
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: C(=O)(C(n1nccc1)CC)N1CCC2(CN(C(=O)CC2)CCN(C)C)CC1
• Canonical SMILES: CCC(C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCN(C)C)n1cccn1
• InChI: InChI=1S/C20H33N5O2/c1-4-17(25-11-5-10-21-25)19(27)23-12-8-20(9-13-23)7-6-18(26)24(16-20)15-14-22(2)3/h5,10-11,17H,4,6-9,12-16H2,1-3H3
• InChIKey: RXSBGEZNYOZELG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-9-[2-(1H-pyrazol-1-yl)butanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-9-[2-(pyrazol-1-yl)butanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-9-[2-(1H-pyrazol-1-yl)butanoyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3408082
• LogD (pH = 7.4): -0.58539134
• Log P: 0.5139732
• 摩尔折射率: 116.8607 cm^3
• 极化性: 40.936695 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.83
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 6