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

• ChemBase编号: 627913
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: [C@@H]12[C@@H]([C@](N[C@@H]1c1cc(n3nccc3)ccc1)(CCO)CO)CN(C2)C
• Canonical SMILES: OCC[C@@]1(CO)N[C@@H]([C@H]2[C@@H]1CN(C2)C)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H26N4O2/c1-22-11-16-17(12-22)19(13-25,6-9-24)21-18(16)14-4-2-5-15(10-14)23-8-3-7-20-23/h2-5,7-8,10,16-18,21,24-25H,6,9,11-13H2,1H3/t16-,17+,18-,19+/m1/s1
• InChIKey: LRYNCLYTISMQDN-HCXYKTFWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.731844
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.4772315
• LogD (pH = 7.4): -3.293808
• Log P: -0.086705334
• 摩尔折射率: 97.9572 cm^3
• 极化性: 38.6524 Å^3
• 极化表面积: 73.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.57
• LOG S: -1.18
• 极化表面积: 73.55 Å^2
• 可自由旋转的化学键: 5