8-(5-chloro-2-fluorobenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 708884
• 分子式: C16H18ClFN2O3
• 平均质量: 340.7771232
• 单一同位素质量: 340.09899835
• SMILES: c1(C(=O)N2CCC3(CC(NC3)C(=O)O)CC2)c(ccc(c1)Cl)F
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)C(=O)c1cc(Cl)ccc1F
• InChI: InChI=1S/C16H18ClFN2O3/c17-10-1-2-12(18)11(7-10)14(21)20-5-3-16(4-6-20)8-13(15(22)23)19-9-16/h1-2,7,13,19H,3-6,8-9H2,(H,22,23)
• InChIKey: FFJFFDOKNNMFLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-chloro-2-fluorobenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(5-chloro-2-fluorobenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(5-chloro-2-fluorobenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2376515
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7547538
• LogD (pH = 7.4): -0.75481904
• Log P: -0.7547427
• 摩尔折射率: 83.4218 cm^3
• 极化性: 31.99101 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.28
• LOG S: -5.3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2