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

• ChemBase编号: 454939
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: [C@@H]12[C@](N[C@@H]([C@@H]1CN(C2)C)c1oc(c2[nH]ncc2)cc1)(c1ccccc1)CO
• Canonical SMILES: OC[C@@]1(N[C@@H]([C@H]2[C@@H]1CN(C2)C)c1ccc(o1)c1ccn[nH]1)c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-25-11-15-16(12-25)21(13-26,14-5-3-2-4-6-14)23-20(15)19-8-7-18(27-19)17-9-10-22-24-17/h2-10,15-16,20,23,26H,11-13H2,1H3,(H,22,24)/t15-,16+,20+,21-/m1/s1
• InChIKey: SKLJHMILOMGJNL-QMKUDKLTSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 3
• Log P: 2.08
• LOG S: -2.63
• 极化表面积: 77.32 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.2883215
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.5526705
• LogD (pH = 7.4): -1.0875186
• Log P: 0.7289389
• 摩尔折射率: 104.0199 cm^3
• 极化性: 41.49943 Å^3
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 4