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

• ChemBase编号: 820070
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1cc(O)ccc1)CC2)C(=O)C
• Canonical SMILES: Oc1cccc(c1)CN1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C18H24N2O4/c1-13(21)20-12-18(10-16(20)17(23)24)5-7-19(8-6-18)11-14-3-2-4-15(22)9-14/h2-4,9,16,22H,5-8,10-12H2,1H3,(H,23,24)
• InChIKey: MNNMJYVONGPIET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 89.6183 cm^3
• 极化性: 34.84098 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 3.6127346
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8133439
• LogD (pH = 7.4): -1.839708
• Log P: -1.81106

Provided by Chembridge

• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 2
• Log P: 0.28
• LOG S: -2.59