9-(1-ethyl-1H-pyrazole-3-carbonyl)-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 722662
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: c1(nn(cc1)CC)C(=O)N1CCC2(CN(C(=O)CC2)CCc2ccccc2)CC1
• Canonical SMILES: CCn1ccc(n1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccccc1
• InChI: InChI=1S/C23H30N4O2/c1-2-27-15-10-20(24-27)22(29)25-16-12-23(13-17-25)11-8-21(28)26(18-23)14-9-19-6-4-3-5-7-19/h3-7,10,15H,2,8-9,11-14,16-18H2,1H3
• InChIKey: YIJMFVXCGUMCIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(1-ethyl-1H-pyrazole-3-carbonyl)-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(1-ethylpyrazole-3-carbonyl)-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(1-ethyl-1H-pyrazol-3-yl)carbonyl]-2-(2-phenylethyl)-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): 2.3394327
• LogD (pH = 7.4): 2.3394341
• Log P: 2.3394341
• 摩尔折射率: 124.7395 cm^3
• 极化性: 43.184975 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 1.11
• LOG S: -3.02
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5