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

• ChemBase编号: 596314
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc(c(cc1)C)C)CC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCN(CC2)Cc2ccc(c(c2)C)C)CCC1=O
• InChI: InChI=1S/C21H32N2O2/c1-17-4-5-19(14-18(17)2)15-22-11-8-21(9-12-22)7-6-20(25)23(16-21)10-3-13-24/h4-5,14,24H,3,6-13,15-16H2,1-2H3
• InChIKey: BQTTVIOCZSIOKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0949693
• LogD (pH = 7.4): 0.3917131
• Log P: 2.1958864
• 摩尔折射率: 103.0029 cm^3
• 极化性: 39.694542 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 2.46
• LOG S: -3.81
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5