(3aR,6aS)-5-[1-(4-fluorophenyl)piperidin-4-yl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 629453
• 分子式: C18H22FN3O3
• 平均质量: 347.3839832
• 单一同位素质量: 347.1645198
• SMILES: [C@]12([C@H](C(=O)NC2)CN(C1)C1CCN(c2ccc(cc2)F)CC1)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)C1CCN(CC1)c1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C18H22FN3O3/c19-12-1-3-13(4-2-12)21-7-5-14(6-8-21)22-9-15-16(23)20-10-18(15,11-22)17(24)25/h1-4,14-15H,5-11H2,(H,20,23)(H,24,25)/t15-,18+/m0/s1
• InChIKey: ZLZYTMFHLIQGEQ-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-[1-(4-fluorophenyl)piperidin-4-yl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-5-[1-(4-fluorophenyl)piperidin-4-yl]-1-oxo-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-5-[1-(4-fluorophenyl)piperidin-4-yl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4857779
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1102161
• LogD (pH = 7.4): -2.1065025
• Log P: -2.1065414
• 摩尔折射率: 90.6002 cm^3
• 极化性: 34.367672 Å^3
• 极化表面积: 72.88 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: 2
• Log P: 0.76
• LOG S: -2.38
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3