2-[2-(2,3-dimethylphenoxy)ethyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 481921
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: C12(C(=O)N(CCC2)C)CN(CC1)CCOc1c(c(ccc1)C)C
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)CCOc1cccc(c1C)C
• InChI: InChI=1S/C19H28N2O2/c1-15-6-4-7-17(16(15)2)23-13-12-21-11-9-19(14-21)8-5-10-20(3)18(19)22/h4,6-7H,5,8-14H2,1-3H3
• InChIKey: PXEDHXKRFKDTBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2,3-dimethylphenoxy)ethyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[2-(2,3-dimethylphenoxy)ethyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[2-(2,3-dimethylphenoxy)ethyl]-7-methyl-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): -0.57331157
• LogD (pH = 7.4): 0.7082698
• Log P: 2.8129709
• 摩尔折射率: 93.2356 cm^3
• 极化性: 36.07022 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: 3.13
• LOG S: -4.18
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4