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

• ChemBase编号: 335138
• 分子式: C16H20N2O4
• 平均质量: 304.341
• 单一同位素质量: 304.14230713
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)Cc1cc(O)ccc1)CCC2)C
• Canonical SMILES: Oc1cccc(c1)CC(=O)N1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C16H20N2O4/c1-17-10-16(22-15(17)21)6-3-7-18(11-16)14(20)9-12-4-2-5-13(19)8-12/h2,4-5,8,19H,3,6-7,9-11H2,1H3
• InChIKey: VEUGZSLKQPMHOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.438061
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0304267
• LogD (pH = 7.4): 1.0265394
• Log P: 1.0304766
• 摩尔折射率: 80.0078 cm^3
• 极化性: 31.041794 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: 0.78
• LOG S: -1.51
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 2