2-acetyl-8-[2-(3-hydroxyphenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 482324
• 分子式: C19H24N2O5
• 平均质量: 360.40426
• 单一同位素质量: 360.16852188
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)Cc1cc(O)ccc1)CC2)C(=O)C
• Canonical SMILES: Oc1cccc(c1)CC(=O)N1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C19H24N2O5/c1-13(22)21-12-19(11-16(21)18(25)26)5-7-20(8-6-19)17(24)10-14-3-2-4-15(23)9-14/h2-4,9,16,23H,5-8,10-12H2,1H3,(H,25,26)
• InChIKey: FGIFUZBELZCFHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-8-[2-(3-hydroxyphenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-acetyl-8-[2-(3-hydroxyphenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-acetyl-8-[(3-hydroxyphenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8348465
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4120537
• LogD (pH = 7.4): -2.9934242
• Log P: 0.25654706
• 摩尔折射率: 93.9988 cm^3
• 极化性: 36.40939 Å^3
• 极化表面积: 98.15 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: 5
• 质子供体: 2
• Log P: -0.03
• LOG S: -2.53
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 3