(3aR,6aR)-2-acetyl-5-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 313370
• 分子式: C16H19N5O4
• 平均质量: 345.35316
• 单一同位素质量: 345.14370411
• SMILES: [C@@]12([C@H](CN(c3c4nc(oc4ncn3)CC)C1)CN(C2)C(=O)C)C(=O)O
• Canonical SMILES: CCc1oc2c(n1)c(ncn2)N1C[C@H]2[C@@](C1)(CN(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C16H19N5O4/c1-3-11-19-12-13(17-8-18-14(12)25-11)21-5-10-4-20(9(2)22)6-16(10,7-21)15(23)24/h8,10H,3-7H2,1-2H3,(H,23,24)/t10-,16-/m0/s1
• InChIKey: RUFWSSJOHVERSW-QFYYESIMSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-acetyl-5-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-acetyl-5-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-acetyl-5-(2-ethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2215905
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.5308535
• LogD (pH = 7.4): -3.2493095
• Log P: -0.22631946
• 摩尔折射率: 87.0905 cm^3
• 极化性: 33.10524 Å^3
• 极化表面积: 112.66 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: -0.86
• LOG S: -2.29
• 极化表面积: 112.66 Å^2
• 可自由旋转的化学键: 3