(3aS,6aS)-2-(furan-3-ylmethyl)-5-(pyridin-3-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 637483
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: [C@]12([C@@H](CN(C1)Cc1cnccc1)CN(C2)Cc1cocc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)Cc1cocc1)Cc1cccnc1
• InChI: InChI=1S/C18H21N3O3/c22-17(23)18-12-20(7-14-2-1-4-19-6-14)9-16(18)10-21(13-18)8-15-3-5-24-11-15/h1-6,11,16H,7-10,12-13H2,(H,22,23)/t16-,18-/m0/s1
• InChIKey: AUOSWHJMAGKVKT-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(furan-3-ylmethyl)-5-(pyridin-3-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(furan-3-ylmethyl)-5-(pyridin-3-ylmethyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(3-furylmethyl)-5-(pyridin-3-ylmethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.4933674
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5983326
• LogD (pH = 7.4): -2.1188784
• Log P: -1.9796405
• 摩尔折射率: 89.2394 cm^3
• 极化性: 34.573624 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.84
• LOG S: -3.08
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5