3-methyl-8-[3-methyl-2-(2-methylphenoxy)butanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 628940
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C(Oc1c(C)cccc1)C(C)C)CC2)C
• Canonical SMILES: CC(C(C(=O)N1CCC2(CC1)OC(=O)N(C2)C)Oc1ccccc1C)C
• InChI: InChI=1S/C20H28N2O4/c1-14(2)17(25-16-8-6-5-7-15(16)3)18(23)22-11-9-20(10-12-22)13-21(4)19(24)26-20/h5-8,14,17H,9-13H2,1-4H3
• InChIKey: XRQZKMMTPARNHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-[3-methyl-2-(2-methylphenoxy)butanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-[3-methyl-2-(2-methylphenoxy)butanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-8-[3-methyl-2-(2-methylphenoxy)butanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 16.483364
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5288837
• LogD (pH = 7.4): 2.5288837
• Log P: 2.5288837
• 摩尔折射率: 98.0186 cm^3
• 极化性: 38.37984 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.39
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4