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

• ChemBase编号: 651965
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: c1([C@H]2N[C@@]([C@@H]3[C@H]2CN(C3)CC)(CC(C)C)CO)c(n(nc1)C)C
• Canonical SMILES: CCN1C[C@@H]2[C@H](C1)[C@@](N[C@@H]2c1cnn(c1C)C)(CO)CC(C)C
• InChI: InChI=1S/C18H32N4O/c1-6-22-9-15-16(10-22)18(11-23,7-12(2)3)20-17(15)14-8-19-21(5)13(14)4/h8,12,15-17,20,23H,6-7,9-11H2,1-5H3/t15-,16+,17-,18+/m1/s1
• InChIKey: ZULAXKMLXVOHCP-XDNAFOTISA-N

名称和登记号

名称

• IUPAC标准名: [(1R,3S,3aS,6aR)-3-(1,5-dimethyl-1H-pyrazol-4-yl)-5-ethyl-1-(2-methylpropyl)-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• IUPAC传统名: [(1R,3S,3aS,6aR)-3-(1,5-dimethylpyrazol-4-yl)-5-ethyl-1-(2-methylpropyl)-hexahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• 别名: [(1R*,3S*,3aS*,6aR*)-3-(1,5-dimethyl-1H-pyrazol-4-yl)-5-ethyl-1-isobutyloctahydropyrrolo[3,4-c]pyrrol-1-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.765154
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.2095523
• LogD (pH = 7.4): -2.0185783
• Log P: 1.0527658
• 摩尔折射率: 105.6617 cm^3
• 极化性: 36.811672 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: 1.78
• LOG S: -2.05
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 5