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

• ChemBase编号: 691883
• 分子式: C19H27ClN2O2
• 平均质量: 350.88288
• 单一同位素质量: 350.17610579
• SMILES: [C@@H]12[C@@H]([C@@](N[C@@H]1c1cc(c(cc1)OCC=C)Cl)(CO)CC)CN(C2)C
• Canonical SMILES: C=CCOc1ccc(cc1Cl)[C@H]1N[C@@]([C@@H]2[C@H]1CN(C2)C)(CC)CO
• InChI: InChI=1S/C19H27ClN2O2/c1-4-8-24-17-7-6-13(9-16(17)20)18-14-10-22(3)11-15(14)19(5-2,12-23)21-18/h4,6-7,9,14-15,18,21,23H,1,5,8,10-12H2,2-3H3/t14-,15+,18-,19+/m1/s1
• InChIKey: QJVYIUIBCQLBGJ-OHQAAIJDSA-N

名称和登记号

名称

• IUPAC标准名: [(1R,3S,3aS,6aR)-3-[3-chloro-4-(prop-2-en-1-yloxy)phenyl]-1-ethyl-5-methyl-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• IUPAC传统名: [(1R,3S,3aS,6aR)-3-[3-chloro-4-(prop-2-en-1-yloxy)phenyl]-1-ethyl-5-methyl-hexahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• 别名: {(1R*,3S*,3aS*,6aR*)-3-[4-(allyloxy)-3-chlorophenyl]-1-ethyl-5-methyloctahydropyrrolo[3,4-c]pyrrol-1-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.766216
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7976394
• LogD (pH = 7.4): -0.6921799
• Log P: 2.514572
• 摩尔折射率: 98.1411 cm^3
• 极化性: 38.796124 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: 3.17
• LOG S: -3.46
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 6