[(1R,3S,3aS,6aR)-1,5-dimethyl-3-[3-(prop-2-en-1-yl)-4-(propan-2-yloxy)phenyl]-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol

• ChemBase编号: 851908
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: [C@@H]12[C@@H]([C@@](N[C@@H]1c1cc(c(OC(C)C)cc1)CC=C)(CO)C)CN(C2)C
• Canonical SMILES: C=CCc1cc(ccc1OC(C)C)[C@H]1N[C@@]([C@@H]2[C@H]1CN(C2)C)(C)CO
• InChI: InChI=1S/C21H32N2O2/c1-6-7-15-10-16(8-9-19(15)25-14(2)3)20-17-11-23(5)12-18(17)21(4,13-24)22-20/h6,8-10,14,17-18,20,22,24H,1,7,11-13H2,2-5H3/t17-,18+,20-,21+/m1/s1
• InChIKey: REMDZLUDUCYKTI-JYRKZWEQSA-N

名称和登记号

名称

• IUPAC标准名: [(1R,3S,3aS,6aR)-1,5-dimethyl-3-[3-(prop-2-en-1-yl)-4-(propan-2-yloxy)phenyl]-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• IUPAC传统名: [(1R,3S,3aS,6aR)-3-[4-isopropoxy-3-(prop-2-en-1-yl)phenyl]-1,5-dimethyl-hexahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• 别名: [(1R*,3S*,3aS*,6aR*)-3-(3-allyl-4-isopropoxyphenyl)-1,5-dimethyloctahydropyrrolo[3,4-c]pyrrol-1-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.774336
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7909253
• LogD (pH = 7.4): -0.661396
• Log P: 2.528709
• 摩尔折射率: 103.1043 cm^3
• 极化性: 40.612614 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.16
• LOG S: -3.4
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 6