2-[(1R,3S,3aS,6aR)-1-(hydroxymethyl)-3-[4-methoxy-3-(prop-2-en-1-yl)phenyl]-5-methyl-octahydropyrrolo[3,4-c]pyrrol-1-yl]ethan-1-ol

• ChemBase编号: 794158
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: [C@@H]12[C@@H]([C@](N[C@@H]1c1cc(c(cc1)OC)CC=C)(CCO)CO)CN(C2)C
• Canonical SMILES: OCC[C@@]1(CO)N[C@@H]([C@H]2[C@@H]1CN(C2)C)c1ccc(c(c1)CC=C)OC
• InChI: InChI=1S/C20H30N2O3/c1-4-5-14-10-15(6-7-18(14)25-3)19-16-11-22(2)12-17(16)20(13-24,21-19)8-9-23/h4,6-7,10,16-17,19,21,23-24H,1,5,8-9,11-13H2,2-3H3/t16-,17+,19-,20+/m1/s1
• InChIKey: ZAJIEKCBIJGXFL-BWPNAZKDSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,3S,3aS,6aR)-1-(hydroxymethyl)-3-[4-methoxy-3-(prop-2-en-1-yl)phenyl]-5-methyl-octahydropyrrolo[3,4-c]pyrrol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[(1R,3S,3aS,6aR)-1-(hydroxymethyl)-3-[4-methoxy-3-(prop-2-en-1-yl)phenyl]-5-methyl-hexahydropyrrolo[3,4-c]pyrrol-1-yl]ethanol
• 别名: 2-[(1R*,3S*,3aS*,6aR*)-3-(3-allyl-4-methoxyphenyl)-1-(hydroxymethyl)-5-methyloctahydropyrrolo[3,4-c]pyrrol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 14.731731
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.456059
• LogD (pH = 7.4): -2.1825597
• Log P: 0.76837564
• 摩尔折射率: 100.346 cm^3
• 极化性: 39.373203 Å^3
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.37
• LOG S: -1.89
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 7