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

• ChemBase编号: 512576
• 分子式: C14H22N4O5S
• 平均质量: 358.41328
• 单一同位素质量: 358.13109082
• SMILES: S(=O)(=O)(N1C[C@@]2([C@H](C1)CN(C2)Cc1nc(oc1)C)C(=O)O)N(C)C
• Canonical SMILES: Cc1occ(n1)CN1C[C@@H]2[C@](C1)(CN(C2)S(=O)(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C14H22N4O5S/c1-10-15-12(7-23-10)6-17-4-11-5-18(24(21,22)16(2)3)9-14(11,8-17)13(19)20/h7,11H,4-6,8-9H2,1-3H3,(H,19,20)/t11-,14-/m0/s1
• InChIKey: JBUYJCAWYPFTFM-FZMZJTMJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2325413
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.619445
• LogD (pH = 7.4): -4.9403014
• Log P: -4.618711
• 摩尔折射率: 85.3385 cm^3
• 极化性: 34.08148 Å^3
• 极化表面积: 107.19 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: -2.13
• LOG S: -3.37
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 3