(3aR,6aR)-2-(oxan-4-yl)-5-[2-(pyridin-3-yl)acetyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 836816
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: [C@]12([C@@H](CN(C1)C(=O)Cc1cnccc1)CN(C2)C1CCOCC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)C1CCOCC1)C(=O)O)Cc1cccnc1
• InChI: InChI=1S/C19H25N3O4/c23-17(8-14-2-1-5-20-9-14)22-11-15-10-21(16-3-6-26-7-4-16)12-19(15,13-22)18(24)25/h1-2,5,9,15-16H,3-4,6-8,10-13H2,(H,24,25)/t15-,19-/m1/s1
• InChIKey: CZVALTDTCWNRJT-DNVCBOLYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 3.0777419
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.5614772
• LogD (pH = 7.4): -3.4802938
• Log P: -3.479633
• 摩尔折射率: 94.9694 cm^3
• 极化性: 37.006126 Å^3
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.67
• LOG S: -1.95
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 4