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

• ChemBase编号: 539719
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: [C@H]12[C@H]([C@H](N[C@@]1(c1ccccc1)CO)c1c(cc(cc1)O)OC)CN(C2)C
• Canonical SMILES: OC[C@@]1(N[C@@H]([C@H]2[C@@H]1CN(C2)C)c1ccc(cc1OC)O)c1ccccc1
• InChI: InChI=1S/C21H26N2O3/c1-23-11-17-18(12-23)21(13-24,14-6-4-3-5-7-14)22-20(17)16-9-8-15(25)10-19(16)26-2/h3-10,17-18,20,22,24-25H,11-13H2,1-2H3/t17-,18+,20-,21-/m1/s1
• InChIKey: DIGGQNSZSXFIGN-KOUHRCEDSA-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]-3-methoxyphenol
• IUPAC传统名: 4-[(1S,3S,3aR,6aS)-3-(hydroxymethyl)-5-methyl-3-phenyl-hexahydropyrrolo[3,4-c]pyrrol-1-yl]-3-methoxyphenol
• 别名: 4-[(1S*,3S*,3aR*,6aS*)-3-(hydroxymethyl)-5-methyl-3-phenyloctahydropyrrolo[3,4-c]pyrrol-1-yl]-3-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.134728
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.12265
• LogD (pH = 7.4): -0.5821778
• Log P: 0.92395383
• 摩尔折射率: 101.4945 cm^3
• 极化性: 39.986637 Å^3
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.8
• LOG S: -1.73
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 4