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

• ChemBase编号: 432979
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: [C@]1(N[C@@H]([C@H]2[C@@H]1CN(C2)C)c1ccc(n2nccc2)cc1)(CC(C)C)CO
• Canonical SMILES: OC[C@]1(CC(C)C)N[C@@H]([C@H]2[C@@H]1CN(C2)C)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H30N4O/c1-15(2)11-21(14-26)19-13-24(3)12-18(19)20(23-21)16-5-7-17(8-6-16)25-10-4-9-22-25/h4-10,15,18-20,23,26H,11-14H2,1-3H3/t18-,19+,20-,21+/m1/s1
• InChIKey: HJPUVKWTBRJZGT-MHTWAQMVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.765675
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2559364
• LogD (pH = 7.4): -1.2764117
• Log P: 2.154355
• 摩尔折射率: 105.2217 cm^3
• 极化性: 41.73926 Å^3
• 极化表面积: 53.32 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: 4
• 质子供体: 2
• Log P: 2.84
• LOG S: -3.2
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 5