1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-(1H-pyrazol-1-yl)butan-1-one

• ChemBase编号: 509150
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: C(=O)(N1CC2(N(CCC1)C)CCN(CC2)C)C(n1nccc1)CC
• Canonical SMILES: CCC(C(=O)N1CCCN(C2(C1)CCN(CC2)C)C)n1cccn1
• InChI: InChI=1S/C18H31N5O/c1-4-16(23-12-5-9-19-23)17(24)22-11-6-10-21(3)18(15-22)7-13-20(2)14-8-18/h5,9,12,16H,4,6-8,10-11,13-15H2,1-3H3
• InChIKey: XUZLYWMEWHBMFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-(1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-(pyrazol-1-yl)butan-1-one
• 别名: 3,7-dimethyl-11-[2-(1H-pyrazol-1-yl)butanoyl]-3,7,11-triazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.0915556
• LogD (pH = 7.4): -1.4314114
• Log P: 0.4684395
• 摩尔折射率: 107.9357 cm^3
• 极化性: 37.56241 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.28
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3