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

• ChemBase编号: 631231
• 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)Cc1cc(c(cc1)C)F)CN(C2)CC=C)C(=O)O
• Canonical SMILES: C=CCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)Cc1ccc(c(c1)F)C)C(=O)O
• InChI: InChI=1S/C19H23FN2O3/c1-3-6-21-9-15-10-22(12-19(15,11-21)18(24)25)17(23)8-14-5-4-13(2)16(20)7-14/h3-5,7,15H,1,6,8-12H2,2H3,(H,24,25)/t15-,19-/m1/s1
• InChIKey: OPLIGLJAGHXWLC-DNVCBOLYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3577294
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8357365
• LogD (pH = 7.4): -0.8413707
• Log P: -0.83419615
• 摩尔折射率: 93.0711 cm^3
• 极化性: 35.4314 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.93
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5