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

• ChemBase编号: 694037
• 分子式: C15H17N3O6S
• 平均质量: 367.37698
• 单一同位素质量: 367.08380628
• SMILES: S(=O)(=O)(N1C[C@@]2([C@H](C1)CN(C2)C)C(=O)O)c1cc2[nH]c(=O)oc2cc1
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)S(=O)(=O)c1ccc2c(c1)[nH]c(=O)o2)C(=O)O
• InChI: InChI=1S/C15H17N3O6S/c1-17-5-9-6-18(8-15(9,7-17)13(19)20)25(22,23)10-2-3-12-11(4-10)16-14(21)24-12/h2-4,9H,5-8H2,1H3,(H,16,21)(H,19,20)/t9-,15-/m0/s1
• InChIKey: CHUAXYBZIWBDPP-VFZGTOFNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.3592901
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.0890596
• LogD (pH = 7.4): -3.114517
• Log P: -3.0893922
• 摩尔折射率: 87.8851 cm^3
• 极化性: 34.098186 Å^3
• 极化表面积: 116.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.55
• LOG S: -1.95
• 极化表面积: 123.92 Å^2
• 可自由旋转的化学键: 2