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

• ChemBase编号: 330792
• 分子式: C20H23FN2O4
• 平均质量: 374.4060232
• 单一同位素质量: 374.16418545
• SMILES: N1(C(=O)c2cc(F)ccc2)C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2
• Canonical SMILES: Fc1cccc(c1)C(=O)N1CC2(CC1C(=O)O)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C20H23FN2O4/c21-15-3-1-2-14(10-15)18(25)23-12-20(11-16(23)19(26)27)6-8-22(9-7-20)17(24)13-4-5-13/h1-3,10,13,16H,4-9,11-12H2,(H,26,27)
• InChIKey: BKKJSZHULURTNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6001942
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3927497
• LogD (pH = 7.4): -1.8405353
• Log P: 1.5024452
• 摩尔折射率: 95.5821 cm^3
• 极化性: 36.412506 Å^3
• 极化表面积: 77.92 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: 4
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.51
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3