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

• ChemBase编号: 794958
• 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)c1cc2oc(=O)[nH]c2cc1C
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)S(=O)(=O)c1cc2oc(=O)[nH]c2cc1C)C(=O)O
• InChI: InChI=1S/C16H19N3O6S/c1-9-3-11-12(25-15(22)17-11)4-13(9)26(23,24)19-6-10-5-18(2)7-16(10,8-19)14(20)21/h3-4,10H,5-8H2,1-2H3,(H,17,22)(H,20,21)/t10-,16-/m0/s1
• InChIKey: YIQMHAKIHQERED-QFYYESIMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.4270601
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.5756078
• LogD (pH = 7.4): -2.6018465
• Log P: -2.576028
• 摩尔折射率: 92.9263 cm^3
• 极化性: 35.84813 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: 1.69
• LOG S: -3.03
• 极化表面积: 123.92 Å^2
• 可自由旋转的化学键: 2