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

• ChemBase编号: 435674
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: [C@]12([C@@H](CN(c3nc(ncc3)N)C1)CN(C2)C1CCOCC1)C(=O)O
• Canonical SMILES: Nc1nccc(n1)N1C[C@@H]2[C@](C1)(CN(C2)C1CCOCC1)C(=O)O
• InChI: InChI=1S/C16H23N5O3/c17-15-18-4-1-13(19-15)21-8-11-7-20(12-2-5-24-6-3-12)9-16(11,10-21)14(22)23/h1,4,11-12H,2-3,5-10H2,(H,22,23)(H2,17,18,19)/t11-,16-/m1/s1
• InChIKey: ADEKUVMREBACPX-BDJLRTHQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9949098
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -4.1964436
• LogD (pH = 7.4): -3.1193185
• Log P: -2.9193964
• 摩尔折射率: 90.2559 cm^3
• 极化性: 33.53014 Å^3
• 极化表面积: 104.81 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: 6
• 质子供体: 2
• Log P: 1.57
• LOG S: -5.04
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 3