8-(3-hydroxy-2-methylbenzoyl)-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 329947
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: C(=O)(c1c(c(O)ccc1)C)N1CCC2(CN(C(=O)C2)CC=C(C)C)CC1
• Canonical SMILES: CC(=CCN1CC2(CC1=O)CCN(CC2)C(=O)c1cccc(c1C)O)C
• InChI: InChI=1S/C21H28N2O3/c1-15(2)7-10-23-14-21(13-19(23)25)8-11-22(12-9-21)20(26)17-5-4-6-18(24)16(17)3/h4-7,24H,8-14H2,1-3H3
• InChIKey: LSASWXUDFNTLMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-hydroxy-2-methylbenzoyl)-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(3-hydroxy-2-methylbenzoyl)-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(3-hydroxy-2-methylbenzoyl)-2-(3-methyl-2-buten-1-yl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 9.277445
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2822425
• LogD (pH = 7.4): 2.2766287
• Log P: 2.282315
• 摩尔折射率: 103.6312 cm^3
• 极化性: 38.98179 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 2.42
• LOG S: -3.29
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3