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

• ChemBase编号: 512123
• 分子式: C21H25FN2O4
• 平均质量: 388.4326032
• 单一同位素质量: 388.17983551
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(C(=O)c1c(ccc(c1)F)C)CC2
• Canonical SMILES: Fc1ccc(c(c1)C(=O)N1CCC2(CC1)CC(N(C2)C(=O)C1CC1)C(=O)O)C
• InChI: InChI=1S/C21H25FN2O4/c1-13-2-5-15(22)10-16(13)19(26)23-8-6-21(7-9-23)11-17(20(27)28)24(12-21)18(25)14-3-4-14/h2,5,10,14,17H,3-4,6-9,11-12H2,1H3,(H,27,28)
• InChIKey: XTAYKXNLSQOYAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5813713
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.10249632
• LogD (pH = 7.4): -1.3335996
• Log P: 2.0158665
• 摩尔折射率: 100.6233 cm^3
• 极化性: 38.166805 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.7
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3