1-{9-[(2,6-dimethylphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl}-2-methoxyethan-1-one

• ChemBase编号: 453418
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(C(=O)COC)CCC2(CC1)CCN(Cc1c(cccc1C)C)CC2
• Canonical SMILES: COCC(=O)N1CCC2(CC1)CCN(CC2)Cc1c(C)cccc1C
• InChI: InChI=1S/C21H32N2O2/c1-17-5-4-6-18(2)19(17)15-22-11-7-21(8-12-22)9-13-23(14-10-21)20(24)16-25-3/h4-6H,7-16H2,1-3H3
• InChIKey: QJEOBLWJUMJFNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{9-[(2,6-dimethylphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{9-[(2,6-dimethylphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl}-2-methoxyethanone
• 别名: 3-(2,6-dimethylbenzyl)-9-(methoxyacetyl)-3,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 19.836847
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.37874436
• LogD (pH = 7.4): 1.3139491
• Log P: 2.6747942
• 摩尔折射率: 103.0983 cm^3
• 极化性: 39.768677 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.22
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4