7-methyl-2-[2-methyl-2-(4-methylphenoxy)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 642899
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)C(Oc2ccc(cc2)C)(C)C)CC1
• Canonical SMILES: Cc1ccc(cc1)OC(C(=O)N1CCC2(C1)CCCN(C2=O)C)(C)C
• InChI: InChI=1S/C20H28N2O3/c1-15-6-8-16(9-7-15)25-19(2,3)17(23)22-13-11-20(14-22)10-5-12-21(4)18(20)24/h6-9H,5,10-14H2,1-4H3
• InChIKey: TVMPWANSSSIGBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-[2-methyl-2-(4-methylphenoxy)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-[2-methyl-2-(4-methylphenoxy)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-[2-methyl-2-(4-methylphenoxy)propanoyl]-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): 2.4008276
• LogD (pH = 7.4): 2.400828
• Log P: 2.400828
• 摩尔折射率: 97.0827 cm^3
• 极化性: 37.67094 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.68
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3