7-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidine

• ChemBase编号: 654958
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1C[C@@H]2[C@H](C1)CNC2)CC
• Canonical SMILES: CCc1cc(N2C[C@@H]3[C@H](C2)CNC3)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C16H23N5/c1-4-14-5-15(20-8-12-6-17-7-13(12)9-20)21-16(18-14)10(2)11(3)19-21/h5,12-13,17H,4,6-9H2,1-3H3/t12-,13+
• InChIKey: VKPBLVJEQIKDSR-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidine
• IUPAC传统名: 7-[(3aR,6aS)-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidine
• 别名: 5-ethyl-7-[(3aR*,6aS*)-hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-2,3-dimethylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7237324
• LogD (pH = 7.4): -1.5999762
• Log P: 1.51678
• 摩尔折射率: 94.6214 cm^3
• 极化性: 31.765043 Å^3
• 极化表面积: 45.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.83
• LOG S: -1.84
• 极化表面积: 45.46 Å^2
• 可自由旋转的化学键: 2