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

• ChemBase编号: 751840
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C)CN(C2)CC(=O)NCCc1ccccc1)C(=O)O
• Canonical SMILES: O=C(CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)C)C(=O)O)NCCc1ccccc1
• InChI: InChI=1S/C19H25N3O4/c1-14(23)22-10-16-9-21(12-19(16,13-22)18(25)26)11-17(24)20-8-7-15-5-3-2-4-6-15/h2-6,16H,7-13H2,1H3,(H,20,24)(H,25,26)/t16-,19-/m0/s1
• InChIKey: AZTOVDLRZNGZGL-LPHOPBHVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2738674
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1351213
• LogD (pH = 7.4): -3.2085927
• Log P: -3.1360004
• 摩尔折射率: 96.1 cm^3
• 极化性: 37.300476 Å^3
• 极化表面积: 89.95 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: 5
• 质子供体: 2
• Log P: 1.33
• LOG S: -2.96
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 6