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

• ChemBase编号: 389233
• 分子式: C16H23N5O4
• 平均质量: 349.38492
• 单一同位素质量: 349.17500424
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)Cc1nc(on1)C1CC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1noc(n1)C1CC1)C(=O)O)N(C)C
• InChI: InChI=1S/C16H23N5O4/c1-19(2)15(24)21-6-11-5-20(8-16(11,9-21)14(22)23)7-12-17-13(25-18-12)10-3-4-10/h10-11H,3-9H2,1-2H3,(H,22,23)/t11-,16-/m0/s1
• InChIKey: QJOWCGXDDKDKBX-ZBEGNZNMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2709053
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.602691
• LogD (pH = 7.4): -3.205309
• Log P: -2.590277
• 摩尔折射率: 88.9783 cm^3
• 极化性: 33.50083 Å^3
• 极化表面积: 103.01 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: 7
• 质子供体: 1
• Log P: -0.09
• LOG S: -2.98
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 4