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

• ChemBase编号: 590536
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: N1(C(C(=O)O)CC2(C1)CCNCC2)Cc1cc(O)ccc1
• Canonical SMILES: OC(=O)C1CC2(CN1Cc1cccc(c1)O)CCNCC2
• InChI: InChI=1S/C16H22N2O3/c19-13-3-1-2-12(8-13)10-18-11-16(4-6-17-7-5-16)9-14(18)15(20)21/h1-3,8,14,17,19H,4-7,9-11H2,(H,20,21)
• InChIKey: QPKDCJJNEIIWHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.5822753
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.5821056
• LogD (pH = 7.4): -3.436184
• Log P: -2.1252308
• 摩尔折射率: 80.0524 cm^3
• 极化性: 31.454096 Å^3
• 极化表面积: 72.8 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: 3
• Log P: 0.58
• LOG S: -3.3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3