(3aS,6aS)-2-cyclopentanecarbonyl-5-(3-fluoropyridin-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 767581
• 分子式: C18H22FN3O3
• 平均质量: 347.3839832
• 单一同位素质量: 347.1645198
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCCC1)CN(C2)c1c(F)cncc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)c1ccncc1F)C(=O)O)C1CCCC1
• InChI: InChI=1S/C18H22FN3O3/c19-14-7-20-6-5-15(14)21-8-13-9-22(11-18(13,10-21)17(24)25)16(23)12-3-1-2-4-12/h5-7,12-13H,1-4,8-11H2,(H,24,25)/t13-,18-/m0/s1
• InChIKey: QFUAYXGQEBFDGR-UGSOOPFHSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-cyclopentanecarbonyl-5-(3-fluoropyridin-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-cyclopentanecarbonyl-5-(3-fluoropyridin-4-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(cyclopentylcarbonyl)-5-(3-fluoro-4-pyridinyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0634584
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.067356564
• LogD (pH = 7.4): -1.0702678
• Log P: -0.014393903
• 摩尔折射率: 89.0881 cm^3
• 极化性: 33.812073 Å^3
• 极化表面积: 73.74 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: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.12
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3