(3aR,6aS)-5-[(5-bromothiophen-2-yl)methyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 612391
• 分子式: C12H13BrN2O3S
• 平均质量: 345.21222
• 单一同位素质量: 343.98302529
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1sc(cc1)Br)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)Cc1ccc(s1)Br)C(=O)O
• InChI: InChI=1S/C12H13BrN2O3S/c13-9-2-1-7(19-9)3-15-4-8-10(16)14-5-12(8,6-15)11(17)18/h1-2,8H,3-6H2,(H,14,16)(H,17,18)/t8-,12+/m0/s1
• InChIKey: RZELLNCFTPNIIY-QPUJVOFHSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-[(5-bromothiophen-2-yl)methyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-5-[(5-bromothiophen-2-yl)methyl]-1-oxo-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-5-[(5-bromo-2-thienyl)methyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.817201
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5922828
• LogD (pH = 7.4): -1.6481925
• Log P: -1.5933543
• 摩尔折射率: 72.7194 cm^3
• 极化性: 28.602795 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.31
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3