8-[2-(2-hydroxyphenyl)acetyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 437122
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)Cc1c(O)cccc1)CCC2)C
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)C(=O)Cc1ccccc1O
• InChI: InChI=1S/C17H22N2O4/c1-18-12-17(23-16(18)22)7-4-9-19(10-8-17)15(21)11-13-5-2-3-6-14(13)20/h2-3,5-6,20H,4,7-12H2,1H3
• InChIKey: UNLNUBRHMBDZQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(2-hydroxyphenyl)acetyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[2-(2-hydroxyphenyl)acetyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(2-hydroxyphenyl)acetyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 9.286105
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0903656
• LogD (pH = 7.4): 1.0848614
• Log P: 1.0904363
• 摩尔折射率: 84.8732 cm^3
• 极化性: 32.875065 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.04
• LOG S: -1.83
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 2