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

• ChemBase编号: 317800
• 分子式: C14H21N5O4
• 平均质量: 323.34764
• 单一同位素质量: 323.15935418
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)Cc1nc(on1)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1noc(n1)C)C(=O)O)N(C)C
• InChI: InChI=1S/C14H21N5O4/c1-9-15-11(16-23-9)6-18-4-10-5-19(13(22)17(2)3)8-14(10,7-18)12(20)21/h10H,4-8H2,1-3H3,(H,20,21)/t10-,14-/m0/s1
• InChIKey: QFCGNNQLVMZFOO-HZMBPMFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.396757
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.2825713
• LogD (pH = 7.4): -3.856267
• Log P: -3.274551
• 摩尔折射率: 81.5791 cm^3
• 极化性: 30.564924 Å^3
• 极化表面积: 103.01 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: -0.07
• LOG S: -2.81
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 3