(3aS,6aS)-5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-1-oxo-2-propyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 690156
• 分子式: C15H20FN5O3
• 平均质量: 337.3494032
• 单一同位素质量: 337.15501775
• SMILES: [C@]12([C@H](C(=O)N(C2)CCC)CN(c2nc(c(cn2)F)NC)C1)C(=O)O
• Canonical SMILES: CCCN1C[C@@]2([C@H](C1=O)CN(C2)c1ncc(c(n1)NC)F)C(=O)O
• InChI: InChI=1S/C15H20FN5O3/c1-3-4-20-7-15(13(23)24)8-21(6-9(15)12(20)22)14-18-5-10(16)11(17-2)19-14/h5,9H,3-4,6-8H2,1-2H3,(H,23,24)(H,17,18,19)/t9-,15+/m0/s1
• InChIKey: NTJWDFAQVHKWDF-BJOHPYRUSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-1-oxo-2-propyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-1-oxo-2-propyl-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-1-oxo-2-propylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8284721
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.1375737
• LogD (pH = 7.4): -2.6350036
• Log P: -0.87708277
• 摩尔折射率: 86.436 cm^3
• 极化性: 31.213509 Å^3
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.77
• LOG S: -4.03
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 5