(3aS,6aS)-2-methyl-5-{[4-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 722407
• 分子式: C15H17N3O5S2
• 平均质量: 383.44258
• 单一同位素质量: 383.06096266
• SMILES: S(=O)(=O)(N1C[C@@]2([C@H](C1)CN(C2)C)C(=O)O)c1cc(c2oncc2)cs1
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)S(=O)(=O)c1scc(c1)c1ccno1)C(=O)O
• InChI: InChI=1S/C15H17N3O5S2/c1-17-5-11-6-18(9-15(11,8-17)14(19)20)25(21,22)13-4-10(7-24-13)12-2-3-16-23-12/h2-4,7,11H,5-6,8-9H2,1H3,(H,19,20)/t11-,15-/m0/s1
• InChIKey: LPDQJOSVYKBGKG-NHYWBVRUSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-methyl-5-{[4-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-methyl-5-[4-(1,2-oxazol-5-yl)thiophen-2-ylsulfonyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[(4-isoxazol-5-yl-2-thienyl)sulfonyl]-5-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8706405
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5683799
• LogD (pH = 7.4): -2.591254
• Log P: -2.5684795
• 摩尔折射率: 90.4003 cm^3
• 极化性: 36.684578 Å^3
• 极化表面积: 103.95 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: 7
• 质子供体: 1
• Log P: 0.97
• LOG S: -4.89
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 3