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

• ChemBase编号: 313579
• 分子式: C20H25FN2O3
• 平均质量: 360.4225032
• 单一同位素质量: 360.18492089
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: OC(=O)C1CC2(CN1Cc1ccc(cc1)F)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C20H25FN2O3/c21-16-5-1-14(2-6-16)12-23-13-20(11-17(23)19(25)26)7-9-22(10-8-20)18(24)15-3-4-15/h1-2,5-6,15,17H,3-4,7-13H2,(H,25,26)
• InChIKey: CATQQADDHOVLCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.4617655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5837978
• LogD (pH = 7.4): -0.58806384
• Log P: -0.5838316
• 摩尔折射率: 95.253 cm^3
• 极化性: 36.866417 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: 1.53
• LOG S: -5.21
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4