8-(1-ethyl-1H-pyrazole-3-carbonyl)-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 789851
• 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)C2)CCCc2ccccc2)CC1
• Canonical SMILES: CCn1ccc(n1)C(=O)N1CCC2(CC1)CC(=O)N(C2)CCCc1ccccc1
• InChI: InChI=1S/C23H30N4O2/c1-2-27-14-10-20(24-27)22(29)25-15-11-23(12-16-25)17-21(28)26(18-23)13-6-9-19-7-4-3-5-8-19/h3-5,7-8,10,14H,2,6,9,11-13,15-18H2,1H3
• InChIKey: RNBKIQUDVAHVGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-ethyl-1H-pyrazole-3-carbonyl)-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(1-ethylpyrazole-3-carbonyl)-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(1-ethyl-1H-pyrazol-3-yl)carbonyl]-2-(3-phenylpropyl)-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): 2.3394325
• LogD (pH = 7.4): 2.3394341
• Log P: 2.3394341
• 摩尔折射率: 124.7395 cm^3
• 极化性: 43.185146 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 1.31
• LOG S: -3.19
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6