2-[(1R,3S,3aS,6aR)-5-ethyl-3-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-1-(hydroxymethyl)-octahydropyrrolo[3,4-c]pyrrol-1-yl]ethan-1-ol

• ChemBase编号: 753474
• 分子式: C20H27FN4O2
• 平均质量: 374.4523832
• 单一同位素质量: 374.21180434
• SMILES: c1([C@@H]2[C@H]3[C@@H]([C@](N2)(CCO)CO)CN(C3)CC)c(n[nH]c1)c1ccc(cc1)F
• Canonical SMILES: OCC[C@@]1(CO)N[C@@H]([C@H]2[C@@H]1CN(C2)CC)c1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C20H27FN4O2/c1-2-25-10-16-17(11-25)20(12-27,7-8-26)23-19(16)15-9-22-24-18(15)13-3-5-14(21)6-4-13/h3-6,9,16-17,19,23,26-27H,2,7-8,10-12H2,1H3,(H,22,24)/t16-,17+,19-,20+/m1/s1
• InChIKey: TVTDISLLSXHVML-BWPNAZKDSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,3S,3aS,6aR)-5-ethyl-3-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-1-(hydroxymethyl)-octahydropyrrolo[3,4-c]pyrrol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[(1R,3S,3aS,6aR)-5-ethyl-3-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-1-(hydroxymethyl)-hexahydropyrrolo[3,4-c]pyrrol-1-yl]ethanol
• 别名: 2-[(1R*,3S*,3aS*,6aR*)-5-ethyl-3-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-1-(hydroxymethyl)octahydropyrrolo[3,4-c]pyrrol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 14.27813
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -4.74507
• LogD (pH = 7.4): -2.4373877
• Log P: 0.6642457
• 摩尔折射率: 103.0121 cm^3
• 极化性: 40.819633 Å^3
• 极化表面积: 84.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 1.13
• LOG S: -1.89
• 极化表面积: 84.41 Å^2
• 可自由旋转的化学键: 6