2-{[(3aS,6aS)-5-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-octahydropyrrolo[3,4-b]pyrrol-1-yl]methyl}-1-methyl-1H-imidazole

• ChemBase编号: 662851
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c12c(N3C[C@H]4N(Cc5n(ccn5)C)CC[C@H]4C3)ncnc2oc(n1)CC
• Canonical SMILES: CCc1nc2c(o1)ncnc2N1C[C@@H]2[C@H](C1)CCN2Cc1nccn1C
• InChI: InChI=1S/C18H23N7O/c1-3-15-22-16-17(20-11-21-18(16)26-15)25-8-12-4-6-24(13(12)9-25)10-14-19-5-7-23(14)2/h5,7,11-13H,3-4,6,8-10H2,1-2H3/t12-,13+/m0/s1
• InChIKey: CRIPWEVLSRLBFX-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3aS,6aS)-5-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-octahydropyrrolo[3,4-b]pyrrol-1-yl]methyl}-1-methyl-1H-imidazole
• IUPAC传统名: 2-{[(3aS,6aS)-5-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-hexahydropyrrolo[3,4-b]pyrrol-1-yl]methyl}-1-methylimidazole
• 别名: 2-ethyl-7-[(3aS,6aS)-1-[(1-methyl-1H-imidazol-2-yl)methyl]hexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl][1,3]oxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.6035694
• LogD (pH = 7.4): 0.8761575
• Log P: 1.1654017
• 摩尔折射率: 98.2113 cm^3
• 极化性: 37.270298 Å^3
• 极化表面积: 76.11 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: 0
• Log P: 0.16
• LOG S: -2.22
• 极化表面积: 76.11 Å^2
• 可自由旋转的化学键: 4