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

• ChemBase编号: 429491
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2)Cc1cc(O)ccc1
• Canonical SMILES: OC(=O)C1CC2(CN1Cc1cccc(c1)O)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C20H26N2O4/c23-16-3-1-2-14(10-16)12-22-13-20(11-17(22)19(25)26)6-8-21(9-7-20)18(24)15-4-5-15/h1-3,10,15,17,23H,4-9,11-13H2,(H,25,26)
• InChIKey: KXUPXCZPNZCOHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.3235784
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0306579
• LogD (pH = 7.4): -1.0399009
• Log P: -1.0306284
• 摩尔折射率: 97.0175 cm^3
• 极化性: 37.792267 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.74
• LOG S: -3.94
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 4