(3aR,6aR)-2-ethyl-5-[4-methyl-6-(methylamino)pyrimidin-2-yl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 469920
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: [C@]12([C@@H](CN(c3nc(cc(n3)C)NC)C1)CN(C2)CC)C(=O)O
• Canonical SMILES: CCN1C[C@H]2[C@@](C1)(CN(C2)c1nc(C)cc(n1)NC)C(=O)O
• InChI: InChI=1S/C15H23N5O2/c1-4-19-6-11-7-20(9-15(11,8-19)13(21)22)14-17-10(2)5-12(16-3)18-14/h5,11H,4,6-9H2,1-3H3,(H,21,22)(H,16,17,18)/t11-,15-/m1/s1
• InChIKey: CQLYFJFOFXRKAC-IAQYHMDHSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -5.9
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: 2.81

JChem

• 摩尔折射率: 86.6139 cm^3
• 极化性: 31.610691 Å^3
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.1351964
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.7858994
• LogD (pH = 7.4): -2.463261
• Log P: -2.1628098