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

• ChemBase编号: 673214
• 分子式: C16H19N3O6S
• 平均质量: 381.40356
• 单一同位素质量: 381.09945634
• SMILES: S(=O)(=O)(N1C[C@@]2([C@H](C1)CN(C2)C)C(=O)O)c1oc(c2onc(c2)C)cc1
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)S(=O)(=O)c1ccc(o1)c1onc(c1)C)C(=O)O
• InChI: InChI=1S/C16H19N3O6S/c1-10-5-13(25-17-10)12-3-4-14(24-12)26(22,23)19-7-11-6-18(2)8-16(11,9-19)15(20)21/h3-5,11H,6-9H2,1-2H3,(H,20,21)/t11-,16-/m0/s1
• InChIKey: SHMGSXWKJCNVPX-ZBEGNZNMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9512281
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.233568
• LogD (pH = 7.4): -3.2577195
• Log P: -3.2335925
• 摩尔折射率: 90.3703 cm^3
• 极化性: 36.64544 Å^3
• 极化表面积: 117.09 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: 8
• 质子供体: 1
• Log P: 0.77
• LOG S: -4.71
• 极化表面积: 117.09 Å^2
• 可自由旋转的化学键: 3