[(1S,3S,3aS,6aR)-3-[4-methoxy-3-(methoxymethyl)phenyl]-5-methyl-1-phenyl-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol

• ChemBase编号: 517327
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: [C@@H]12[C@](N[C@@H]([C@@H]1CN(C2)C)c1cc(c(cc1)OC)COC)(c1ccccc1)CO
• Canonical SMILES: COCc1cc(ccc1OC)[C@H]1N[C@]([C@@H]2[C@H]1CN(C2)C)(CO)c1ccccc1
• InChI: InChI=1S/C23H30N2O3/c1-25-12-19-20(13-25)23(15-26,18-7-5-4-6-8-18)24-22(19)16-9-10-21(28-3)17(11-16)14-27-2/h4-11,19-20,22,24,26H,12-15H2,1-3H3/t19-,20+,22-,23-/m1/s1
• InChIKey: GGXKKBZWWAEOLI-IRMYBRCSSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,3S,3aS,6aR)-3-[4-methoxy-3-(methoxymethyl)phenyl]-5-methyl-1-phenyl-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• IUPAC传统名: [(1S,3S,3aS,6aR)-3-[4-methoxy-3-(methoxymethyl)phenyl]-5-methyl-1-phenyl-hexahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• 别名: {(1S*,3S*,3aS*,6aR*)-3-[4-methoxy-3-(methoxymethyl)phenyl]-5-methyl-1-phenyloctahydropyrrolo[3,4-c]pyrrol-1-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.6712
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2863705
• LogD (pH = 7.4): -0.87219965
• Log P: 1.900197
• 摩尔折射率: 111.0807 cm^3
• 极化性: 43.756664 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: 2.06
• LOG S: -2.74
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 6