(3aS,6aS)-5-(7-fluoro-4-methylquinolin-2-yl)-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 643221
• 分子式: C20H20FN3O3
• 平均质量: 369.3895032
• 单一同位素质量: 369.14886974
• SMILES: [C@]12([C@H](C(=O)N(C2)CC=C)CN(c2nc3c(c(c2)C)ccc(c3)F)C1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)c1cc(C)c2c(n1)cc(cc2)F)C(=O)O
• InChI: InChI=1S/C20H20FN3O3/c1-3-6-23-10-20(19(26)27)11-24(9-15(20)18(23)25)17-7-12(2)14-5-4-13(21)8-16(14)22-17/h3-5,7-8,15H,1,6,9-11H2,2H3,(H,26,27)/t15-,20+/m0/s1
• InChIKey: TWYCYKAUIDNDBE-MGPUTAFESA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-5-(7-fluoro-4-methylquinolin-2-yl)-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-5-(7-fluoro-4-methylquinolin-2-yl)-1-oxo-2-(prop-2-en-1-yl)-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-allyl-5-(7-fluoro-4-methylquinolin-2-yl)-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1912694
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0583278
• LogD (pH = 7.4): -0.0823158
• Log P: 1.1125665
• 摩尔折射率: 98.4845 cm^3
• 极化性: 37.94986 Å^3
• 极化表面积: 73.74 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: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.15
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4