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

• ChemBase编号: 593347
• 分子式: C24H34N2O3
• 平均质量: 398.53836
• 单一同位素质量: 398.25694296
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Cc1c(ccc(c1)C)C)CC2)CC1OCCC1
• Canonical SMILES: Cc1ccc(c(c1)CC(=O)N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1)C
• InChI: InChI=1S/C24H34N2O3/c1-18-5-6-19(2)20(14-18)15-23(28)25-11-9-24(10-12-25)8-7-22(27)26(17-24)16-21-4-3-13-29-21/h5-6,14,21H,3-4,7-13,15-17H2,1-2H3
• InChIKey: VDHCFOUEFIIFJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(2,5-dimethylphenyl)acetyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(2,5-dimethylphenyl)acetyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2,5-dimethylphenyl)acetyl]-2-(tetrahydrofuran-2-ylmethyl)-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): 2.5813785
• LogD (pH = 7.4): 2.5813787
• Log P: 2.5813787
• 摩尔折射率: 114.4804 cm^3
• 极化性: 44.24286 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.57
• LOG S: -4.3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4