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

• ChemBase编号: 500324
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCC1)CN(c1nc(ncc1)N)C2)C(=O)O
• Canonical SMILES: Nc1nccc(n1)N1C[C@@H]2[C@](C1)(CN(C2)C(=O)C1CCC1)C(=O)O
• InChI: InChI=1S/C16H21N5O3/c17-15-18-5-4-12(19-15)20-6-11-7-21(13(22)10-2-1-3-10)9-16(11,8-20)14(23)24/h4-5,10-11H,1-3,6-9H2,(H,23,24)(H2,17,18,19)/t11-,16-/m0/s1
• InChIKey: QXHVBGPNDZRLPM-ZBEGNZNMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8575542
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.3847917
• LogD (pH = 7.4): -1.7250723
• Log P: -1.4029982
• 摩尔折射率: 88.0518 cm^3
• 极化性: 32.55031 Å^3
• 极化表面积: 112.65 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: 5
• 质子供体: 2
• Log P: 0.06
• LOG S: -2.98
• 极化表面积: 112.65 Å^2
• 可自由旋转的化学键: 3