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

• ChemBase编号: 759542
• 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(ccc(c1)C)C)CC2)CC(O)C
• Canonical SMILES: CC(CN1CC2(CCN(CC2)C(=O)Cc2cc(C)ccc2C)CCC1=O)O
• InChI: InChI=1S/C22H32N2O3/c1-16-4-5-17(2)19(12-16)13-21(27)23-10-8-22(9-11-23)7-6-20(26)24(15-22)14-18(3)25/h4-5,12,18,25H,6-11,13-15H2,1-3H3
• InChIKey: VHACSDMOYHGRGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(2,5-dimethylphenyl)acetyl]-2-(2-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(2,5-dimethylphenyl)acetyl]-2-(2-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2,5-dimethylphenyl)acetyl]-2-(2-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.268643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8892624
• LogD (pH = 7.4): 1.8892628
• Log P: 1.8892628
• 摩尔折射率: 106.9368 cm^3
• 极化性: 41.216213 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.86
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4