8-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 826544
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1cn(nc1)CC)CC2)CCCc1ccccc1
• Canonical SMILES: CCn1ncc(c1)CN1CCC2(CC1)CC(=O)N(C2)CCCc1ccccc1
• InChI: InChI=1S/C23H32N4O/c1-2-27-18-21(16-24-27)17-25-13-10-23(11-14-25)15-22(28)26(19-23)12-6-9-20-7-4-3-5-8-20/h3-5,7-8,16,18H,2,6,9-15,17,19H2,1H3
• InChIKey: SBTAMKJWWBGWDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(1-ethylpyrazol-4-yl)methyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(1-ethyl-1H-pyrazol-4-yl)methyl]-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): -0.010430633
• LogD (pH = 7.4): 1.7633898
• Log P: 2.5969882
• 摩尔折射率: 124.7824 cm^3
• 极化性: 43.71235 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.39
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7