5-[(1S,3S,3aR,6aS)-5-ethyl-3-(hydroxymethyl)-3-phenyl-octahydropyrrolo[3,4-c]pyrrol-1-yl]-2-methoxyphenol

• ChemBase编号: 677526
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: [C@@H]12[C@](N[C@@H]([C@@H]1CN(C2)CC)c1cc(c(cc1)OC)O)(c1ccccc1)CO
• Canonical SMILES: CCN1C[C@@H]2[C@H](C1)[C@@](N[C@@H]2c1ccc(c(c1)O)OC)(CO)c1ccccc1
• InChI: InChI=1S/C22H28N2O3/c1-3-24-12-17-18(13-24)22(14-25,16-7-5-4-6-8-16)23-21(17)15-9-10-20(27-2)19(26)11-15/h4-11,17-18,21,23,25-26H,3,12-14H2,1-2H3/t17-,18+,21-,22-/m1/s1
• InChIKey: CNILYXSHPKBVIM-GMQQQROESA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1S,3S,3aR,6aS)-5-ethyl-3-(hydroxymethyl)-3-phenyl-octahydropyrrolo[3,4-c]pyrrol-1-yl]-2-methoxyphenol
• IUPAC传统名: 5-[(1S,3S,3aR,6aS)-5-ethyl-3-(hydroxymethyl)-3-phenyl-hexahydropyrrolo[3,4-c]pyrrol-1-yl]-2-methoxyphenol
• 别名: 5-[(1S*,3S*,3aR*,6aS*)-5-ethyl-3-(hydroxymethyl)-3-phenyloctahydropyrrolo[3,4-c]pyrrol-1-yl]-2-methoxyphenol

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.47682
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.9948132
• LogD (pH = 7.4): -0.569305
• Log P: 1.4152619
• 摩尔折射率: 106.2431 cm^3
• 极化性: 41.83132 Å^3
• 极化表面积: 64.96 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 3
• Log P: 2.21
• LOG S: -2.77
• 极化表面积: 64.96 Å^2