[(1R,3S,3aS,6aR)-1-(1H-indol-3-ylmethyl)-5-methyl-3-(pyridin-3-yl)-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol

• ChemBase编号: 632083
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: [C@]1(N[C@@H]([C@H]2[C@@H]1CN(C2)C)c1cnccc1)(Cc1c[nH]c2c1cccc2)CO
• Canonical SMILES: OC[C@@]1(N[C@@H]([C@H]2[C@@H]1CN(C2)C)c1cccnc1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H26N4O/c1-26-12-18-19(13-26)22(14-27,25-21(18)15-5-4-8-23-10-15)9-16-11-24-20-7-3-2-6-17(16)20/h2-8,10-11,18-19,21,24-25,27H,9,12-14H2,1H3/t18-,19+,21-,22+/m1/s1
• InChIKey: GYBZTSUJOKXSCH-KIZRIRGWSA-N

名称和登记号

名称

• IUPAC标准名: [(1R,3S,3aS,6aR)-1-(1H-indol-3-ylmethyl)-5-methyl-3-(pyridin-3-yl)-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• IUPAC传统名: [(1R,3S,3aS,6aR)-1-(1H-indol-3-ylmethyl)-5-methyl-3-(pyridin-3-yl)-hexahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• 别名: [(1R*,3S*,3aS*,6aR*)-1-(1H-indol-3-ylmethyl)-5-methyl-3-pyridin-3-yloctahydropyrrolo[3,4-c]pyrrol-1-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.752463
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.95006
• LogD (pH = 7.4): -1.8236725
• Log P: 1.3518423
• 摩尔折射率: 106.735 cm^3
• 极化性: 42.9799 Å^3
• 极化表面积: 64.18 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: 4
• 质子供体: 3
• Log P: 1.52
• LOG S: -0.84
• 极化表面积: 64.18 Å^2
• 可自由旋转的化学键: 4