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

• ChemBase编号: 520900
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: [C@@]12([C@H](CN(C1)Cc1ccc(NC(=O)C)cc1)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)Cc1ccc(cc1)NC(=O)C)C(=O)O
• InChI: InChI=1S/C17H23N3O3/c1-12(21)18-15-5-3-13(4-6-15)7-20-9-14-8-19(2)10-17(14,11-20)16(22)23/h3-6,14H,7-11H2,1-2H3,(H,18,21)(H,22,23)/t14-,17-/m0/s1
• InChIKey: YLACYMNZZSNXAF-YOEHRIQHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.635181
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.496687
• LogD (pH = 7.4): -2.793191
• Log P: -2.3607533
• 摩尔折射率: 89.1333 cm^3
• 极化性: 33.893845 Å^3
• 极化表面积: 72.88 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: 5
• 质子供体: 2
• Log P: 0.55
• LOG S: -1.98
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4