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

• ChemBase编号: 385934
• 分子式: C15H19N3O5
• 平均质量: 321.32846
• 单一同位素质量: 321.13247072
• SMILES: [C@]12([C@@H](CN(C1)C(=O)Cc1onc(c1)C)CN(C2)C(=O)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)C(=O)C)C(=O)O)Cc1onc(c1)C
• InChI: InChI=1S/C15H19N3O5/c1-9-3-12(23-16-9)4-13(20)18-6-11-5-17(10(2)19)7-15(11,8-18)14(21)22/h3,11H,4-8H2,1-2H3,(H,21,22)/t11-,15-/m1/s1
• InChIKey: IWNJPHBIPULDGH-IAQYHMDHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.087994
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2743332
• LogD (pH = 7.4): -4.955497
• Log P: -1.8489182
• 摩尔折射率: 78.833 cm^3
• 极化性: 29.99806 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: 6
• 质子供体: 1
• Log P: -0.96
• LOG S: -2.03
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 3