9-[2-(2,5-dimethylphenyl)acetyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 563933
• 分子式: C23H34N2O3
• 平均质量: 386.52766
• 单一同位素质量: 386.25694296
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Cc1c(ccc(c1)C)C)CC2)CCCOC
• Canonical SMILES: COCCCN1CC2(CCN(CC2)C(=O)Cc2cc(C)ccc2C)CCC1=O
• InChI: InChI=1S/C23H34N2O3/c1-18-5-6-19(2)20(15-18)16-22(27)24-12-9-23(10-13-24)8-7-21(26)25(17-23)11-4-14-28-3/h5-6,15H,4,7-14,16-17H2,1-3H3
• InChIKey: HQVKQQNQMGSQDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(2,5-dimethylphenyl)acetyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(2,5-dimethylphenyl)acetyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2,5-dimethylphenyl)acetyl]-2-(3-methoxypropyl)-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): 2.1757736
• LogD (pH = 7.4): 2.1757739
• Log P: 2.1757739
• 摩尔折射率: 112.1346 cm^3
• 极化性: 43.129353 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: 2.79
• LOG S: -4.4
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6