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

• ChemBase编号: 838407
• 分子式: C21H27FN2O4
• 平均质量: 390.4484832
• 单一同位素质量: 390.19548557
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(Cc1c(ccc(c1)OC)F)CC2
• Canonical SMILES: COc1ccc(c(c1)CN1CCC2(CC1)CC(N(C2)C(=O)C1CC1)C(=O)O)F
• InChI: InChI=1S/C21H27FN2O4/c1-28-16-4-5-17(22)15(10-16)12-23-8-6-21(7-9-23)11-18(20(26)27)24(13-21)19(25)14-2-3-14/h4-5,10,14,18H,2-3,6-9,11-13H2,1H3,(H,26,27)
• InChIKey: ZAOPBFNEYHYLKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4427483
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.73975426
• LogD (pH = 7.4): -0.826705
• Log P: -0.7404695
• 摩尔折射率: 101.7162 cm^3
• 极化性: 39.40934 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.27
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5