4-{[(1R,3S,3aS,6aR)-5-ethyl-1-(hydroxymethyl)-3-(2-methylphenyl)-octahydropyrrolo[3,4-c]pyrrol-1-yl]methyl}phenol

• ChemBase编号: 640617
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: N1[C@@H]([C@H]2[C@@H]([C@]1(Cc1ccc(cc1)O)CO)CN(C2)CC)c1c(C)cccc1
• Canonical SMILES: CCN1C[C@@H]2[C@H](C1)[C@@](N[C@@H]2c1ccccc1C)(CO)Cc1ccc(cc1)O
• InChI: InChI=1S/C23H30N2O2/c1-3-25-13-20-21(14-25)23(15-26,12-17-8-10-18(27)11-9-17)24-22(20)19-7-5-4-6-16(19)2/h4-11,20-22,24,26-27H,3,12-15H2,1-2H3/t20-,21+,22-,23+/m1/s1
• InChIKey: HZKYZZNYOVEULO-ACESQOTJSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1R,3S,3aS,6aR)-5-ethyl-1-(hydroxymethyl)-3-(2-methylphenyl)-octahydropyrrolo[3,4-c]pyrrol-1-yl]methyl}phenol
• IUPAC传统名: 4-{[(1R,3S,3aS,6aR)-5-ethyl-1-(hydroxymethyl)-3-(2-methylphenyl)-hexahydropyrrolo[3,4-c]pyrrol-1-yl]methyl}phenol
• 别名: 4-{[(1R*,3S*,3aS*,6aR*)-5-ethyl-1-(hydroxymethyl)-3-(2-methylphenyl)octahydropyrrolo[3,4-c]pyrrol-1-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.985691
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.583937
• LogD (pH = 7.4): -0.50681883
• Log P: 2.1013715
• 摩尔折射率: 109.5761 cm^3
• 极化性: 42.86204 Å^3
• 极化表面积: 55.73 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: 4
• 质子供体: 3
• Log P: 3.34
• LOG S: -3.14
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5