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

• ChemBase编号: 602292
• 分子式: C20H23ClN2O2
• 平均质量: 358.86182
• 单一同位素质量: 358.14480567
• SMILES: [C@H]12[C@H]([C@H](N[C@@]1(c1ccccc1)CO)c1c(c(O)ccc1)Cl)CN(C2)C
• Canonical SMILES: OC[C@@]1(N[C@@H]([C@H]2[C@@H]1CN(C2)C)c1cccc(c1Cl)O)c1ccccc1
• InChI: InChI=1S/C20H23ClN2O2/c1-23-10-15-16(11-23)20(12-24,13-6-3-2-4-7-13)22-19(15)14-8-5-9-17(25)18(14)21/h2-9,15-16,19,22,24-25H,10-12H2,1H3/t15-,16+,19-,20-/m1/s1
• InChIKey: INEQBZYDYMVDDU-WOUAJJJCSA-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]-2-chlorophenol
• IUPAC传统名: 3-[(1S,3S,3aR,6aS)-3-(hydroxymethyl)-5-methyl-3-phenyl-hexahydropyrrolo[3,4-c]pyrrol-1-yl]-2-chlorophenol
• 别名: 2-chloro-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: 7.739812
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6495447
• LogD (pH = 7.4): 0.8896951
• Log P: 1.2575687
• 摩尔折射率: 99.8361 cm^3
• 极化性: 39.352085 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: 2.52
• LOG S: -2.38
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 3