2-ethyl-9-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 533016
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: C1(C(=O)N2CCC3(CN(C(=O)CC3)CC)CC2)(CC1)Cn1nccc1
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)C2(CC2)Cn2cccn2)CCC1=O
• InChI: InChI=1S/C19H28N4O2/c1-2-21-14-18(5-4-16(21)24)8-12-22(13-9-18)17(25)19(6-7-19)15-23-11-3-10-20-23/h3,10-11H,2,4-9,12-15H2,1H3
• InChIKey: BUGHKTKOBAVAKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6330037
• LogD (pH = 7.4): 0.63313574
• Log P: 0.6331374
• 摩尔折射率: 106.545 cm^3
• 极化性: 36.84769 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: 0.72
• LOG S: -2.33
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4