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

• ChemBase编号: 674811
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(Cc2cc(c(cc2)C)C)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H30N2O2/c1-16-5-6-18(13-17(16)2)14-21-10-8-20(15-21)7-4-9-22(19(20)23)11-12-24-3/h5-6,13H,4,7-12,14-15H2,1-3H3
• InChIKey: OWNRPURDFSSVPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.59596264
• LogD (pH = 7.4): 0.44261461
• Log P: 2.8464189
• 摩尔折射率: 98.3395 cm^3
• 极化性: 37.92459 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: 3.28
• LOG S: -2.16
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4