8-[(2S)-3-hydroxy-2-methylpropyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 542796
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(C(=O)CC2(C1)CCN(C[C@@H](CO)C)CC2)CCCc1ccccc1
• Canonical SMILES: OC[C@H](CN1CCC2(CC1)CN(C(=O)C2)CCCc1ccccc1)C
• InChI: InChI=1S/C21H32N2O2/c1-18(16-24)15-22-12-9-21(10-13-22)14-20(25)23(17-21)11-5-8-19-6-3-2-4-7-19/h2-4,6-7,18,24H,5,8-17H2,1H3/t18-/m0/s1
• InChIKey: DMVCXTNIOHJXFL-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2S)-3-hydroxy-2-methylpropyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(2S)-3-hydroxy-2-methylpropyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(2S)-3-hydroxy-2-methylpropyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 15.440296
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.410498
• LogD (pH = 7.4): -0.027538676
• Log P: 1.9370284
• 摩尔折射率: 102.0919 cm^3
• 极化性: 39.85348 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 2.4
• LOG S: -3.76
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7