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

• ChemBase编号: 682812
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: [C@@H]12[C@](N[C@@H]([C@@H]1CN(C2)C)c1cc(c(c(c1)C)O)C)(c1ccccc1)CO
• Canonical SMILES: OC[C@@]1(N[C@@H]([C@H]2[C@@H]1CN(C2)C)c1cc(C)c(c(c1)C)O)c1ccccc1
• InChI: InChI=1S/C22H28N2O2/c1-14-9-16(10-15(2)21(14)26)20-18-11-24(3)12-19(18)22(13-25,23-20)17-7-5-4-6-8-17/h4-10,18-20,23,25-26H,11-13H2,1-3H3/t18-,19+,20-,22-/m1/s1
• InChIKey: WQLQJSOZKONWGC-XAPVIXHLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.451718
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.386056
• LogD (pH = 7.4): -0.006204393
• Log P: 2.3738713
• 摩尔折射率: 105.1137 cm^3
• 极化性: 41.015297 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: 2.73
• LOG S: -2.52
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 3