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

• ChemBase编号: 313820
• 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)CCc1cc(F)ccc1)CN(C2)CC=C)C(=O)O
• Canonical SMILES: C=CCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)CCc1cccc(c1)F)C(=O)O
• InChI: InChI=1S/C19H23FN2O3/c1-2-8-21-10-15-11-22(13-19(15,12-21)18(24)25)17(23)7-6-14-4-3-5-16(20)9-14/h2-5,9,15H,1,6-8,10-13H2,(H,24,25)/t15-,19-/m1/s1
• InChIKey: TZSBHMVBTZAVMK-DNVCBOLYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2491946
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.90449834
• LogD (pH = 7.4): -0.910695
• Log P: -0.90334773
• 摩尔折射率: 92.6309 cm^3
• 极化性: 35.50568 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• 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