[(1S,3S,3aS,6aR)-5-ethyl-3-(2-methoxypyridin-3-yl)-1-phenyl-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol

• ChemBase编号: 767280
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: [C@H]1([C@H]2[C@@H]([C@](N1)(c1ccccc1)CO)CN(C2)CC)c1c(nccc1)OC
• Canonical SMILES: CCN1C[C@@H]2[C@H](C1)[C@@](N[C@@H]2c1cccnc1OC)(CO)c1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-3-24-12-17-18(13-24)21(14-25,15-8-5-4-6-9-15)23-19(17)16-10-7-11-22-20(16)26-2/h4-11,17-19,23,25H,3,12-14H2,1-2H3/t17-,18+,19-,21-/m1/s1
• InChIKey: AULXTWNSSAPONY-RCLSDMTESA-N

名称和登记号

名称

• IUPAC标准名: [(1S,3S,3aS,6aR)-5-ethyl-3-(2-methoxypyridin-3-yl)-1-phenyl-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• IUPAC传统名: [(1S,3S,3aS,6aR)-5-ethyl-3-(2-methoxypyridin-3-yl)-1-phenyl-hexahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• 别名: [(1S*,3S*,3aS*,6aR*)-5-ethyl-3-(2-methoxypyridin-3-yl)-1-phenyloctahydropyrrolo[3,4-c]pyrrol-1-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.671105
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.928709
• LogD (pH = 7.4): -0.47512007
• Log P: 1.7580134
• 摩尔折射率: 102.4188 cm^3
• 极化性: 40.33359 Å^3
• 极化表面积: 57.62 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: 2
• Log P: 2.35
• LOG S: -2.78
• 极化表面积: 57.62 Å^2
• 可自由旋转的化学键: 5