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

• ChemBase编号: 525339
• 分子式: C18H24N2O5
• 平均质量: 348.39356
• 单一同位素质量: 348.16852188
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C(COc1c(C)cccc1)O)CC2)C
• Canonical SMILES: O=C(N1CCC2(CC1)OC(=O)N(C2)C)C(COc1ccccc1C)O
• InChI: InChI=1S/C18H24N2O5/c1-13-5-3-4-6-15(13)24-11-14(21)16(22)20-9-7-18(8-10-20)12-19(2)17(23)25-18/h3-6,14,21H,7-12H2,1-2H3
• InChIKey: RREIUUGGUWTPAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.379999
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.59447837
• LogD (pH = 7.4): 0.5944739
• Log P: 0.5944784
• 摩尔折射率: 90.5667 cm^3
• 极化性: 35.362152 Å^3
• 极化表面积: 79.31 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: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.34
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 4