2-[(4-chlorophenyl)methyl]-8-[(2S)-3-hydroxy-2-methylpropyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 765427
• 分子式: C19H27ClN2O2
• 平均质量: 350.88288
• 单一同位素质量: 350.17610579
• SMILES: N1(C(=O)CC2(C1)CCN(C[C@@H](CO)C)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: OC[C@H](CN1CCC2(CC1)CC(=O)N(C2)Cc1ccc(cc1)Cl)C
• InChI: InChI=1S/C19H27ClN2O2/c1-15(13-23)11-21-8-6-19(7-9-21)10-18(24)22(14-19)12-16-2-4-17(20)5-3-16/h2-5,15,23H,6-14H2,1H3/t15-/m0/s1
• InChIKey: MZQDVXXSMDIYND-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-8-[(2S)-3-hydroxy-2-methylpropyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-8-[(2S)-3-hydroxy-2-methylpropyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(4-chlorobenzyl)-8-[(2S)-3-hydroxy-2-methylpropyl]-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): -1.5396829
• LogD (pH = 7.4): -0.15672374
• Log P: 1.8078432
• 摩尔折射率: 97.5407 cm^3
• 极化性: 38.026447 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 2.02
• LOG S: -3.48
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5