[(1R,3S,3aS,6aR)-1-(1H-indol-3-ylmethyl)-5-methyl-3-(5-methylfuran-2-yl)-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol

• ChemBase编号: 826879
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: [C@]1(N[C@@H]([C@H]2[C@@H]1CN(C2)C)c1oc(cc1)C)(Cc1c[nH]c2c1cccc2)CO
• Canonical SMILES: OC[C@@]1(N[C@@H]([C@H]2[C@@H]1CN(C2)C)c1ccc(o1)C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H27N3O2/c1-14-7-8-20(27-14)21-17-11-25(2)12-18(17)22(13-26,24-21)9-15-10-23-19-6-4-3-5-16(15)19/h3-8,10,17-18,21,23-24,26H,9,11-13H2,1-2H3/t17-,18+,21+,22+/m1/s1
• InChIKey: XOUMIQXNNZMITE-KSCDAYEDSA-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-(5-methylfuran-2-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-(5-methylfuran-2-yl)-hexahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• 别名: [(1R*,3S*,3aS*,6aR*)-1-(1H-indol-3-ylmethyl)-5-methyl-3-(5-methyl-2-furyl)octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.752095
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -3.135373
• LogD (pH = 7.4): -0.6710659
• Log P: 1.8293227
• 摩尔折射率: 106.4325 cm^3
• 极化性: 42.48199 Å^3
• 极化表面积: 64.43 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: 2.7
• LOG S: -3.16
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4