(3aR,6aR)-2-(2-hydroxyethyl)-5-[2-(2-oxopiperidin-1-yl)acetyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 412886
• 分子式: C16H25N3O5
• 平均质量: 339.3868
• 单一同位素质量: 339.17942092
• SMILES: [C@]12([C@@H](CN(C1)C(=O)CN1C(=O)CCCC1)CN(C2)CCO)C(=O)O
• Canonical SMILES: OCCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)CN1CCCCC1=O)C(=O)O
• InChI: InChI=1S/C16H25N3O5/c20-6-5-17-7-12-8-19(11-16(12,10-17)15(23)24)14(22)9-18-4-2-1-3-13(18)21/h12,20H,1-11H2,(H,23,24)/t12-,16-/m1/s1
• InChIKey: CWGWCKHPNWUNIK-MLGOLLRUSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-(2-hydroxyethyl)-5-[2-(2-oxopiperidin-1-yl)acetyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-(2-hydroxyethyl)-5-[2-(2-oxopiperidin-1-yl)acetyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-(2-hydroxyethyl)-5-[(2-oxo-1-piperidinyl)acetyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1923156
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.9579616
• LogD (pH = 7.4): -4.96151
• Log P: -4.9568987
• 摩尔折射率: 85.4177 cm^3
• 极化性: 33.221466 Å^3
• 极化表面积: 101.39 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: 6
• 质子供体: 2
• Log P: -0.57
• LOG S: -2.5
• 极化表面积: 101.39 Å^2
• 可自由旋转的化学键: 5