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

• ChemBase编号: 451116
• 分子式: C20H25FN2O3
• 平均质量: 360.4225032
• 单一同位素质量: 360.18492089
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(Cc1cc(F)ccc1)CC2
• Canonical SMILES: Fc1cccc(c1)CN1CCC2(CC1)CC(N(C2)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C20H25FN2O3/c21-16-3-1-2-14(10-16)12-22-8-6-20(7-9-22)11-17(19(25)26)23(13-20)18(24)15-4-5-15/h1-3,10,15,17H,4-9,11-13H2,(H,25,26)
• InChIKey: DVQMGAGMYDPHRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5705485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5864779
• LogD (pH = 7.4): -0.6138981
• Log P: -0.58451355
• 摩尔折射率: 95.253 cm^3
• 极化性: 36.866405 Å^3
• 极化表面积: 60.85 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: 1.44
• LOG S: -3.06
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4