2-[(4-methoxy-2,3-dimethylphenyl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 731520
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(Cc2c(c(c(cc2)OC)C)C)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)Cc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C21H32N2O3/c1-16-17(2)19(26-4)7-6-18(16)14-22-11-9-21(15-22)8-5-10-23(20(21)24)12-13-25-3/h6-7H,5,8-15H2,1-4H3
• InChIKey: QNBHAVFESWUZFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methoxy-2,3-dimethylphenyl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(4-methoxy-2,3-dimethylphenyl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(4-methoxy-2,3-dimethylbenzyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7424559
• LogD (pH = 7.4): 0.35976067
• Log P: 2.6887476
• 摩尔折射率: 104.8027 cm^3
• 极化性: 40.43973 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.15
• LOG S: -1.89
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4