8-[2-(2,5-dimethylphenyl)acetyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 553946
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)Cc1c(ccc(c1)C)C)CC2)CCCOC
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)C(=O)Cc1cc(C)ccc1C
• InChI: InChI=1S/C22H32N2O3/c1-17-5-6-18(2)19(13-17)14-20(25)23-10-7-22(8-11-23)15-21(26)24(16-22)9-4-12-27-3/h5-6,13H,4,7-12,14-16H2,1-3H3
• InChIKey: JITKGLKAZUPIML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(2,5-dimethylphenyl)acetyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[2-(2,5-dimethylphenyl)acetyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(2,5-dimethylphenyl)acetyl]-2-(3-methoxypropyl)-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): 1.7312049
• LogD (pH = 7.4): 1.7312053
• Log P: 1.7312053
• 摩尔折射率: 107.5336 cm^3
• 极化性: 41.288517 Å^3
• 极化表面积: 49.85 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: 2.56
• LOG S: -4.1
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6