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

• ChemBase编号: 717810
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: [C@@]12([C@H](CN(C(=O)Nc3ccc(C(=O)C)cc3)C1)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)Nc1ccc(cc1)C(=O)C)C(=O)O
• InChI: InChI=1S/C17H21N3O4/c1-11(21)12-3-5-14(6-4-12)18-16(24)20-8-13-7-19(2)9-17(13,10-20)15(22)23/h3-6,13H,7-10H2,1-2H3,(H,18,24)(H,22,23)/t13-,17-/m0/s1
• InChIKey: GUMNUGCJJUQXFP-GUYCJALGSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-[(4-acetylphenyl)carbamoyl]-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-[(4-acetylphenyl)carbamoyl]-5-methyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-{[(4-acetylphenyl)amino]carbonyl}-5-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0536685
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.592409
• LogD (pH = 7.4): -2.595104
• Log P: -2.5916388
• 摩尔折射率: 89.4635 cm^3
• 极化性: 33.60129 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.41
• LOG S: -2.58
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 3