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

• ChemBase编号: 364763
• 分子式: C16H25N3O4
• 平均质量: 323.3874
• 单一同位素质量: 323.1845063
• SMILES: [C@]12([C@@H](CN(C(=O)C(NC(=O)C)(C)C)C1)CN(C2)CC=C)C(=O)O
• Canonical SMILES: C=CCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)C(NC(=O)C)(C)C)C(=O)O
• InChI: InChI=1S/C16H25N3O4/c1-5-6-18-7-12-8-19(10-16(12,9-18)14(22)23)13(21)15(3,4)17-11(2)20/h5,12H,1,6-10H2,2-4H3,(H,17,20)(H,22,23)/t12-,16-/m1/s1
• InChIKey: XDRZVVTZMYWHKD-MLGOLLRUSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-(2-acetamido-2-methylpropanoyl)-5-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-(2-acetamido-2-methylpropanoyl)-5-(prop-2-en-1-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-(N-acetyl-2-methylalanyl)-5-allylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4509268
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4300508
• LogD (pH = 7.4): -3.4350808
• Log P: -3.4280896
• 摩尔折射率: 85.1023 cm^3
• 极化性: 33.015694 Å^3
• 极化表面积: 89.95 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: 5
• 质子供体: 2
• Log P: 0.32
• LOG S: -3.14
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 5