2-(3-methoxypropyl)-9-[2-(2-methylphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 443536
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Cc1c(C)cccc1)CC2)CCCOC
• Canonical SMILES: COCCCN1CC2(CCN(CC2)C(=O)Cc2ccccc2C)CCC1=O
• InChI: InChI=1S/C22H32N2O3/c1-18-6-3-4-7-19(18)16-21(26)23-13-10-22(11-14-23)9-8-20(25)24(17-22)12-5-15-27-2/h3-4,6-7H,5,8-17H2,1-2H3
• InChIKey: ZZQDXIBMFNAFIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropyl)-9-[2-(2-methylphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-methoxypropyl)-9-[2-(2-methylphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-methoxypropyl)-9-[(2-methylphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6623522
• LogD (pH = 7.4): 1.6623526
• Log P: 1.6623526
• 摩尔折射率: 107.0934 cm^3
• 极化性: 41.365868 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: 2.33
• LOG S: -3.91
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6