2-(3-methoxypropyl)-8-[(2-methylphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 761919
• 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)CN(Cc1c(C)cccc1)CCC2)CCCOC
• Canonical SMILES: COCCCN1CC2(CCCN(C2)Cc2ccccc2C)CCC1=O
• InChI: InChI=1S/C21H32N2O2/c1-18-7-3-4-8-19(18)15-22-12-5-10-21(16-22)11-9-20(24)23(17-21)13-6-14-25-2/h3-4,7-8H,5-6,9-17H2,1-2H3
• InChIKey: KTJXLJHVNJZXEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropyl)-8-[(2-methylphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-methoxypropyl)-8-[(2-methylphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-methoxypropyl)-8-(2-methylbenzyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8292031
• LogD (pH = 7.4): 0.62553877
• Log P: 2.481499
• 摩尔折射率: 102.5589 cm^3
• 极化性: 39.84679 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.08
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6