2-cyclopropanecarbonyl-8-[(2,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 770314
• 分子式: C20H24F2N2O3
• 平均质量: 378.4129664
• 单一同位素质量: 378.17549908
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(Cc1c(ccc(c1)F)F)CC2
• Canonical SMILES: Fc1ccc(c(c1)CN1CCC2(CC1)CC(N(C2)C(=O)C1CC1)C(=O)O)F
• InChI: InChI=1S/C20H24F2N2O3/c21-15-3-4-16(22)14(9-15)11-23-7-5-20(6-8-23)10-17(19(26)27)24(12-20)18(25)13-1-2-13/h3-4,9,13,17H,1-2,5-8,10-12H2,(H,26,27)
• InChIKey: CJXBSRRWLBEGDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropanecarbonyl-8-[(2,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-cyclopropanecarbonyl-8-[(2,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-(cyclopropylcarbonyl)-8-(2,5-difluorobenzyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4008856
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.43400645
• LogD (pH = 7.4): -0.5954513
• Log P: -0.4379982
• 摩尔折射率: 95.4694 cm^3
• 极化性: 36.60708 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: 1.56
• LOG S: -3.29
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4