(3aS,6aS)-2-methyl-5-[2-(4-phenylphenyl)acetyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 542878
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: [C@@]12([C@H](CN(C1)C(=O)Cc1ccc(c3ccccc3)cc1)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)Cc1ccc(cc1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C22H24N2O3/c1-23-12-19-13-24(15-22(19,14-23)21(26)27)20(25)11-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-10,19H,11-15H2,1H3,(H,26,27)/t19-,22-/m0/s1
• InChIKey: CZEVFXOZVZBDNS-UGKGYDQZSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-methyl-5-[2-(4-phenylphenyl)acetyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-methyl-5-[2-(4-phenylphenyl)acetyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(biphenyl-4-ylacetyl)-5-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4521036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.57742625
• LogD (pH = 7.4): -0.5779471
• Log P: -0.5753342
• 摩尔折射率: 103.787 cm^3
• 极化性: 41.48059 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.48
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4