(3aR,6aR)-2-(5-acetylpyridin-2-yl)-5-cyclopropanecarbonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 732696
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C1CC1)CN(C2)c1ncc(C(=O)C)cc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)c1ccc(cn1)C(=O)C)C(=O)O)C1CC1
• InChI: InChI=1S/C18H21N3O4/c1-11(22)13-4-5-15(19-6-13)20-7-14-8-21(16(23)12-2-3-12)10-18(14,9-20)17(24)25/h4-6,12,14H,2-3,7-10H2,1H3,(H,24,25)/t14-,18-/m1/s1
• InChIKey: ISCGZVHWWUHJRN-RDTXWAMCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6811478
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4892658
• LogD (pH = 7.4): -2.949698
• Log P: -1.0491953
• 摩尔折射率: 90.386 cm^3
• 极化性: 34.176117 Å^3
• 极化表面积: 90.81 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: 5
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.25
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 4