(3aR,6aR)-2-[3-(2-fluorophenyl)propanoyl]-5-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 523986
• 分子式: C19H23FN2O3
• 平均质量: 346.3959232
• 单一同位素质量: 346.16927083
• SMILES: [C@]12([C@@H](CN(C1)C(=O)CCc1c(F)cccc1)CN(C2)CC=C)C(=O)O
• Canonical SMILES: C=CCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)CCc1ccccc1F)C(=O)O
• InChI: InChI=1S/C19H23FN2O3/c1-2-9-21-10-15-11-22(13-19(15,12-21)18(24)25)17(23)8-7-14-5-3-4-6-16(14)20/h2-6,15H,1,7-13H2,(H,24,25)/t15-,19-/m1/s1
• InChIKey: OYGFVOZOPLKGSV-DNVCBOLYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.63
• LOG S: -3.97
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 92.6309 cm^3
• 极化性: 35.505596 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.3209162
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9045559
• LogD (pH = 7.4): -0.91039675
• Log P: -0.90315866