9-[2-(2,3-dimethylphenoxy)acetyl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 421929
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)COc1c(c(ccc1)C)C)CC2)CC=C
• Canonical SMILES: C=CCN1CC2(CCN(CC2)C(=O)COc2cccc(c2C)C)CCC1=O
• InChI: InChI=1S/C22H30N2O3/c1-4-12-24-16-22(9-8-20(24)25)10-13-23(14-11-22)21(26)15-27-19-7-5-6-17(2)18(19)3/h4-7H,1,8-16H2,2-3H3
• InChIKey: RXGXOGPJISOWCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(2,3-dimethylphenoxy)acetyl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(2,3-dimethylphenoxy)acetyl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-allyl-9-[(2,3-dimethylphenoxy)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 16.585854
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5766032
• LogD (pH = 7.4): 2.5766034
• Log P: 2.5766034
• 摩尔折射率: 106.6286 cm^3
• 极化性: 41.034153 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.48
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5