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

• ChemBase编号: 319774
• 分子式: C21H27FN2O3
• 平均质量: 374.4490832
• 单一同位素质量: 374.20057095
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2)Cc1c(c(ccc1)C)F
• Canonical SMILES: OC(=O)C1CC2(CN1Cc1cccc(c1F)C)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C21H27FN2O3/c1-14-3-2-4-16(18(14)22)12-24-13-21(11-17(24)20(26)27)7-9-23(10-8-21)19(25)15-5-6-15/h2-4,15,17H,5-13H2,1H3,(H,26,27)
• InChIKey: ILAGBVNDPANADY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.5558642
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.06981653
• LogD (pH = 7.4): -0.074833
• Log P: -0.0698609
• 摩尔折射率: 100.2942 cm^3
• 极化性: 38.626385 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: 1.99
• LOG S: -5.7
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4