(3aS,6aS)-2-{3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl}-5-propyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 557956
• 分子式: C19H23FN4O3
• 平均质量: 374.4093232
• 单一同位素质量: 374.17541884
• SMILES: c1(nc2n(c1F)ccc(c2)C)C(=O)N1C[C@@]2([C@H](C1)CN(C2)CCC)C(=O)O
• Canonical SMILES: CCCN1C[C@@H]2[C@](C1)(CN(C2)C(=O)c1nc2n(c1F)ccc(c2)C)C(=O)O
• InChI: InChI=1S/C19H23FN4O3/c1-3-5-22-8-13-9-23(11-19(13,10-22)18(26)27)17(25)15-16(20)24-6-4-12(2)7-14(24)21-15/h4,6-7,13H,3,5,8-11H2,1-2H3,(H,26,27)/t13-,19-/m0/s1
• InChIKey: MFZSFYVAIJLMAG-DJJJIMSYSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-{3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl}-5-propyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-{3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl}-5-propyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[(3-fluoro-7-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-5-propylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0898864
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.607635
• LogD (pH = 7.4): -1.607614
• Log P: -1.606706
• 摩尔折射率: 98.5905 cm^3
• 极化性: 36.65326 Å^3
• 极化表面积: 78.15 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: 1.26
• LOG S: -3.01
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 4