7-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 416092
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: C1(=O)N(CC2(O1)CN(Cc1c(c(c(cc1C)C)C(=O)C)C)CCC2)C
• Canonical SMILES: CN1CC2(OC1=O)CCCN(C2)Cc1c(C)cc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C20H28N2O3/c1-13-9-14(2)18(16(4)23)15(3)17(13)10-22-8-6-7-20(12-22)11-21(5)19(24)25-20/h9H,6-8,10-12H2,1-5H3
• InChIKey: JBLQMEMOPRMMJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-(3-acetyl-2,4,6-trimethylbenzyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 16.41832
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.73640174
• LogD (pH = 7.4): 2.4843566
• Log P: 3.0951927
• 摩尔折射率: 99.1728 cm^3
• 极化性: 37.89844 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: 4
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.02
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3