(3aR,6aR)-2-(oxan-4-yl)-5-(1,2-oxazole-3-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 832631
• 分子式: C16H21N3O5
• 平均质量: 335.35504
• 单一同位素质量: 335.14812079
• SMILES: [C@]12([C@@H](CN(C(=O)c3nocc3)C1)CN(C2)C1CCOCC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)C1CCOCC1)C(=O)O)c1ccon1
• InChI: InChI=1S/C16H21N3O5/c20-14(13-3-6-24-17-13)19-8-11-7-18(12-1-4-23-5-2-12)9-16(11,10-19)15(21)22/h3,6,11-12H,1-2,4-5,7-10H2,(H,21,22)/t11-,16-/m1/s1
• InChIKey: CKBGVWAOOHXONE-BDJLRTHQSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-(oxan-4-yl)-5-(1,2-oxazole-3-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-(oxan-4-yl)-5-(1,2-oxazole-3-carbonyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-(3-isoxazolylcarbonyl)-5-(tetrahydro-2H-pyran-4-yl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2874305
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.4933565
• LogD (pH = 7.4): -3.491278
• Log P: -3.4912615
• 摩尔折射率: 84.1449 cm^3
• 极化性: 31.963001 Å^3
• 极化表面积: 96.11 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: 7
• 质子供体: 1
• Log P: 0.02
• LOG S: -2.97
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 3