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

• ChemBase编号: 795015
• 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)Cc1cc(ccc1)C)CC2)CCCOC
• Canonical SMILES: COCCCN1CC2(CCN(CC2)C(=O)Cc2cccc(c2)C)CCC1=O
• InChI: InChI=1S/C22H32N2O3/c1-18-5-3-6-19(15-18)16-21(26)23-12-9-22(10-13-23)8-7-20(25)24(17-22)11-4-14-27-2/h3,5-6,15H,4,7-14,16-17H2,1-2H3
• InChIKey: XZVOSOLUFBLMQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropyl)-9-[2-(3-methylphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-methoxypropyl)-9-[2-(3-methylphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-methoxypropyl)-9-[(3-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): 1.6623523
• LogD (pH = 7.4): 1.6623526
• Log P: 1.6623526
• 摩尔折射率: 107.0934 cm^3
• 极化性: 41.36569 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