1-{2-[(2,6-dimethylphenyl)methyl]-2,7-diazaspiro[4.5]decan-7-yl}-3-methoxypropan-1-one

• ChemBase编号: 349497
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(C(=O)CCOC)CC2(CN(Cc3c(cccc3C)C)CC2)CCC1
• Canonical SMILES: COCCC(=O)N1CCCC2(C1)CCN(C2)Cc1c(C)cccc1C
• InChI: InChI=1S/C21H32N2O2/c1-17-6-4-7-18(2)19(17)14-22-12-10-21(15-22)9-5-11-23(16-21)20(24)8-13-25-3/h4,6-7H,5,8-16H2,1-3H3
• InChIKey: QOXMMFWGOJPRFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2,6-dimethylphenyl)methyl]-2,7-diazaspiro[4.5]decan-7-yl}-3-methoxypropan-1-one
• IUPAC传统名: 1-{2-[(2,6-dimethylphenyl)methyl]-2,7-diazaspiro[4.5]decan-7-yl}-3-methoxypropan-1-one
• 别名: 2-(2,6-dimethylbenzyl)-7-(3-methoxypropanoyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.624835
• LogD (pH = 7.4): 0.5971975
• Log P: 2.7790532
• 摩尔折射率: 102.8887 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.28
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5