1-{7-[(2,6-dimethylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-methoxyethan-1-one

• ChemBase编号: 760315
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: N1(C(=O)COC)CC2(CN(Cc3c(cccc3C)C)CCC2)CC1
• Canonical SMILES: COCC(=O)N1CCC2(C1)CCCN(C2)Cc1c(C)cccc1C
• InChI: InChI=1S/C20H30N2O2/c1-16-6-4-7-17(2)18(16)12-21-10-5-8-20(14-21)9-11-22(15-20)19(23)13-24-3/h4,6-7H,5,8-15H2,1-3H3
• InChIKey: GYXXBRHYTPNMJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[(2,6-dimethylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{7-[(2,6-dimethylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-methoxyethanone
• 别名: 7-(2,6-dimethylbenzyl)-2-(methoxyacetyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 19.831392
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.82397527
• LogD (pH = 7.4): 0.51477146
• Log P: 2.5420403
• 摩尔折射率: 98.1893 cm^3
• 极化性: 37.92517 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: 2.67
• LOG S: -3.89
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4