2-(3-hydroxypropyl)-9-[(4-methoxy-2,5-dimethylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 522725
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc(c(cc1C)OC)C)CC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCN(CC2)Cc2cc(C)c(cc2C)OC)CCC1=O
• InChI: InChI=1S/C22H34N2O3/c1-17-14-20(27-3)18(2)13-19(17)15-23-10-7-22(8-11-23)6-5-21(26)24(16-22)9-4-12-25/h13-14,25H,4-12,15-16H2,1-3H3
• InChIKey: IFRCHDFEQCECQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypropyl)-9-[(4-methoxy-2,5-dimethylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-hydroxypropyl)-9-[(4-methoxy-2,5-dimethylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-hydroxypropyl)-9-(4-methoxy-2,5-dimethylbenzyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2166797
• LogD (pH = 7.4): 0.31901744
• Log P: 2.0382152
• 摩尔折射率: 109.4661 cm^3
• 极化性: 42.20842 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.96
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6