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

• ChemBase编号: 689314
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: [C@]1(N[C@@H]([C@H]2[C@@H]1CN(C2)C)c1cc(OCC)ccc1)(Cc1ccc(cc1)O)CO
• Canonical SMILES: CCOc1cccc(c1)[C@H]1N[C@]([C@@H]2[C@H]1CN(C2)C)(CO)Cc1ccc(cc1)O
• InChI: InChI=1S/C23H30N2O3/c1-3-28-19-6-4-5-17(11-19)22-20-13-25(2)14-21(20)23(15-26,24-22)12-16-7-9-18(27)10-8-16/h4-11,20-22,24,26-27H,3,12-15H2,1-2H3/t20-,21+,22-,23+/m1/s1
• InChIKey: RYNOTAPGZXJFKC-ACESQOTJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.9270735
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.9815373
• LogD (pH = 7.4): -0.8661311
• Log P: 1.581195
• 摩尔折射率: 110.9981 cm^3
• 极化性: 43.598038 Å^3
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.68
• LOG S: -2.69
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 6