(3aS,6aS)-2-(2-amino-6-methylpyrimidin-4-yl)-5-[2-(dimethylamino)acetyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 338636
• 分子式: C16H24N6O3
• 平均质量: 348.40016
• 单一同位素质量: 348.19098866
• SMILES: [C@]12([C@@H](CN(c3nc(nc(c3)C)N)C1)CN(C2)C(=O)CN(C)C)C(=O)O
• Canonical SMILES: CN(CC(=O)N1C[C@H]2[C@@](C1)(CN(C2)c1cc(C)nc(n1)N)C(=O)O)C
• InChI: InChI=1S/C16H24N6O3/c1-10-4-12(19-15(17)18-10)21-5-11-6-22(13(23)7-20(2)3)9-16(11,8-21)14(24)25/h4,11H,5-9H2,1-3H3,(H,24,25)(H2,17,18,19)/t11-,16-/m0/s1
• InChIKey: GJXUZVRJUJOMMI-ZBEGNZNMSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(2-amino-6-methylpyrimidin-4-yl)-5-[2-(dimethylamino)acetyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(2-amino-6-methylpyrimidin-4-yl)-5-[2-(dimethylamino)acetyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(2-amino-6-methyl-4-pyrimidinyl)-5-(N,N-dimethylglycyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6866958
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -4.916008
• LogD (pH = 7.4): -3.461744
• Log P: -3.4102669
• 摩尔折射率: 94.0721 cm^3
• 极化性: 34.716686 Å^3
• 极化表面积: 115.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.43
• LOG S: -2.68
• 极化表面积: 115.89 Å^2
• 可自由旋转的化学键: 4