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

• ChemBase编号: 862817
• 分子式: C20H30N2O
• 平均质量: 314.465
• 单一同位素质量: 314.23581359
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc(c(cc1)C)C)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)Cc2ccc(c(c2)C)C)CCC1=O
• InChI: InChI=1S/C20H30N2O/c1-4-22-15-20(8-7-19(22)23)9-11-21(12-10-20)14-18-6-5-16(2)17(3)13-18/h5-6,13H,4,7-12,14-15H2,1-3H3
• InChIKey: IDICNKRASSDNEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.10801899
• LogD (pH = 7.4): 1.3786633
• Log P: 3.1828368
• 摩尔折射率: 96.5938 cm^3
• 极化性: 37.24856 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.4
• LOG S: -4.4
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3