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

• ChemBase编号: 745684
• 分子式: C13H19N3O3
• 平均质量: 265.30826
• 单一同位素质量: 265.14264148
• SMILES: [C@@]12([C@H](CN(C1)Cc1onc(c1)C)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)Cc1onc(c1)C)C(=O)O
• InChI: InChI=1S/C13H19N3O3/c1-9-3-11(19-14-9)6-16-5-10-4-15(2)7-13(10,8-16)12(17)18/h3,10H,4-8H2,1-2H3,(H,17,18)/t10-,13-/m0/s1
• InChIKey: QFEABHHFECKVGV-GWCFXTLKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): -3.3151302
• Log P: -3.1871176
• 摩尔折射率: 70.1813 cm^3
• 极化性: 26.805004 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 2.7327101
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.734015

Provided by Chembridge

• Log P: 0.0
• LOG S: -3.21
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 1