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

• ChemBase编号: 620831
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: [C@H]1([C@H]2[C@@H]([C@@H](N1)CO)CN(C2)Cc1ccccc1)c1c(c(OC)ccc1)O
• Canonical SMILES: OC[C@@H]1N[C@@H]([C@H]2[C@@H]1CN(C2)Cc1ccccc1)c1cccc(c1O)OC
• InChI: InChI=1S/C21H26N2O3/c1-26-19-9-5-8-15(21(19)25)20-17-12-23(10-14-6-3-2-4-7-14)11-16(17)18(13-24)22-20/h2-9,16-18,20,22,24-25H,10-13H2,1H3/t16-,17+,18-,20+/m0/s1
• InChIKey: HRQVLOKKBVHXGJ-HLNWXESRSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,3R,3aR,6aS)-5-benzyl-3-(hydroxymethyl)-octahydropyrrolo[3,4-c]pyrrol-1-yl]-6-methoxyphenol
• IUPAC传统名: 2-[(1S,3R,3aR,6aS)-5-benzyl-3-(hydroxymethyl)-hexahydro-1H-pyrrolo[3,4-c]pyrrol-1-yl]-6-methoxyphenol
• 别名: 2-[(1S*,3R*,3aR*,6aS*)-5-benzyl-3-(hydroxymethyl)octahydropyrrolo[3,4-c]pyrrol-1-yl]-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.810084
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.369661
• LogD (pH = 7.4): -0.9238504
• Log P: 0.6909421
• 摩尔折射率: 101.6049 cm^3
• 极化性: 39.98948 Å^3
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.82
• LOG S: -2.33
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 5