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

• ChemBase编号: 426163
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: [C@@H]12[C@](N[C@@H]([C@@H]1CN(C2)C)c1cc(O)ccc1)(c1ccccc1)CO
• Canonical SMILES: OC[C@@]1(N[C@@H]([C@H]2[C@@H]1CN(C2)C)c1cccc(c1)O)c1ccccc1
• InChI: InChI=1S/C20H24N2O2/c1-22-11-17-18(12-22)20(13-23,15-7-3-2-4-8-15)21-19(17)14-6-5-9-16(24)10-14/h2-10,17-19,21,23-24H,11-13H2,1H3/t17-,18+,19-,20-/m1/s1
• InChIKey: ITASNADQIJAQOS-IYWMVGAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.221883
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.167024
• LogD (pH = 7.4): -0.66383356
• Log P: 1.0134068
• 摩尔折射率: 95.0313 cm^3
• 极化性: 37.4814 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.83
• LOG S: -1.54
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 3