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

• ChemBase编号: 477070
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1C(=O)O)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C21H28N2O4/c1-27-17-4-2-3-15(11-17)13-23-14-21(12-18(23)20(25)26)7-9-22(10-8-21)19(24)16-5-6-16/h2-4,11,16,18H,5-10,12-14H2,1H3,(H,25,26)
• InChIKey: IVKZLYKOGSHQNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.3734033
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8849171
• LogD (pH = 7.4): -0.8870072
• Log P: -0.8849572
• 摩尔折射率: 101.4998 cm^3
• 极化性: 39.69928 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -5.17
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5