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

• ChemBase编号: 383165
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C)CN(C2)Cc1cc(no1)C1CCCCC1)C(=O)O
• Canonical SMILES: CC(=O)N1C[C@@H]2[C@](C1)(CN(C2)Cc1onc(c1)C1CCCCC1)C(=O)O
• InChI: InChI=1S/C19H27N3O4/c1-13(23)22-9-15-8-21(11-19(15,12-22)18(24)25)10-16-7-17(20-26-16)14-5-3-2-4-6-14/h7,14-15H,2-6,8-12H2,1H3,(H,24,25)/t15-,19-/m1/s1
• InChIKey: XFEAIUXNNGIOLK-DNVCBOLYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2486095
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7988904
• LogD (pH = 7.4): -1.8308704
• Log P: -1.7984973
• 摩尔折射率: 95.6547 cm^3
• 极化性: 36.8197 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.09
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4