8-cyclopropanecarbonyl-2-[2-(4-fluorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 447259
• 分子式: C21H25FN2O4
• 平均质量: 388.4326032
• 单一同位素质量: 388.17983551
• SMILES: N1(C(=O)Cc2ccc(F)cc2)C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2
• Canonical SMILES: Fc1ccc(cc1)CC(=O)N1CC2(CC1C(=O)O)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C21H25FN2O4/c22-16-5-1-14(2-6-16)11-18(25)24-13-21(12-17(24)20(27)28)7-9-23(10-8-21)19(26)15-3-4-15/h1-2,5-6,15,17H,3-4,7-13H2,(H,27,28)
• InChIKey: YWNQVWJYKAIJMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-cyclopropanecarbonyl-2-[2-(4-fluorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-cyclopropanecarbonyl-2-[2-(4-fluorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(cyclopropylcarbonyl)-2-[(4-fluorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7923105
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.22702488
• LogD (pH = 7.4): -1.7832923
• Log P: 1.4826106
• 摩尔折射率: 99.6335 cm^3
• 极化性: 38.444496 Å^3
• 极化表面积: 77.92 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: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -3.04
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4