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

• ChemBase编号: 429245
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1cc(O)ccc1)CC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)Cc1cccc(c1)O
• InChI: InChI=1S/C17H24N2O3/c1-18-12-17(10-15(18)16(21)22)5-7-19(8-6-17)11-13-3-2-4-14(20)9-13/h2-4,9,15,20H,5-8,10-12H2,1H3,(H,21,22)
• InChIKey: GLAWSZVEBJURMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.6590801
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8645182
• LogD (pH = 7.4): -2.1101143
• Log P: -1.3060267
• 摩尔折射率: 85.3471 cm^3
• 极化性: 33.293606 Å^3
• 极化表面积: 64.01 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: 0.87
• LOG S: -3.65
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3