8-(6,8-difluoroquinolin-4-yl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 785280
• 分子式: C19H19F2N3O3
• 平均质量: 375.3692664
• 单一同位素质量: 375.13944792
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(c1c3c(c(cc(c3)F)F)ncc1)CC2
• Canonical SMILES: Fc1cc(F)c2c(c1)c(ccn2)N1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C19H19F2N3O3/c1-23-16(25)10-13(18(26)27)19(23)3-6-24(7-4-19)15-2-5-22-17-12(15)8-11(20)9-14(17)21/h2,5,8-9,13H,3-4,6-7,10H2,1H3,(H,26,27)
• InChIKey: BVCCOMWTTFFMRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(6,8-difluoroquinolin-4-yl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-(6,8-difluoroquinolin-4-yl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-(6,8-difluoroquinolin-4-yl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8626444
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.23757504
• LogD (pH = 7.4): -1.8482741
• Log P: 0.43818286
• 摩尔折射率: 93.4338 cm^3
• 极化性: 36.175724 Å^3
• 极化表面积: 73.74 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: 1
• Log P: 1.8
• LOG S: -3.47
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 2