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

• ChemBase编号: 735222
• 分子式: C19H27ClN2O3
• 平均质量: 366.88228
• 单一同位素质量: 366.17102041
• SMILES: [C@H]1([C@H]2[C@@H]([C@@](N1)(CO)C)CN(C2)C)c1c(cc(c(c1)OC)OCC=C)Cl
• Canonical SMILES: C=CCOc1cc(Cl)c(cc1OC)[C@H]1N[C@@]([C@@H]2[C@H]1CN(C2)C)(C)CO
• InChI: InChI=1S/C19H27ClN2O3/c1-5-6-25-17-8-15(20)12(7-16(17)24-4)18-13-9-22(3)10-14(13)19(2,11-23)21-18/h5,7-8,13-14,18,21,23H,1,6,9-11H2,2-4H3/t13-,14+,18-,19+/m1/s1
• InChIKey: ULAHWMYFTGSYRJ-CFGMGRTJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.774045
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6842232
• LogD (pH = 7.4): -0.36060363
• Log P: 1.8343784
• 摩尔折射率: 100.0803 cm^3
• 极化性: 39.461605 Å^3
• 极化表面积: 53.96 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: 5
• 质子供体: 2
• Log P: 2.54
• LOG S: -3.04
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 6