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

• ChemBase编号: 601057
• 分子式: C21H25FN2O5
• 平均质量: 404.4320032
• 单一同位素质量: 404.17475013
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(C(=O)c1c(ccc(c1)F)OC)CC2
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCC2(CC1)CC(N(C2)C(=O)C1CC1)C(=O)O)F
• InChI: InChI=1S/C21H25FN2O5/c1-29-17-5-4-14(22)10-15(17)19(26)23-8-6-21(7-9-23)11-16(20(27)28)24(12-21)18(25)13-2-3-13/h4-5,10,13,16H,2-3,6-9,11-12H2,1H3,(H,27,28)
• InChIKey: QRMVGADTWYRSCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.481694
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6645421
• LogD (pH = 7.4): -2.036013
• Log P: 1.3447739
• 摩尔折射率: 102.0453 cm^3
• 极化性: 38.967293 Å^3
• 极化表面积: 87.15 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: 5
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.72
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4