(3aS,6aS)-2-(2-hydroxyethyl)-5-{[3-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 613542
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: [C@]12([C@@H](CN(C1)Cc1c(n[nH]c1)c1ccc(cc1)C)CN(C2)CCO)C(=O)O
• Canonical SMILES: OCCN1C[C@H]2[C@@](C1)(CN(C2)Cc1c[nH]nc1c1ccc(cc1)C)C(=O)O
• InChI: InChI=1S/C20H26N4O3/c1-14-2-4-15(5-3-14)18-16(8-21-22-18)9-24-11-17-10-23(6-7-25)12-20(17,13-24)19(26)27/h2-5,8,17,25H,6-7,9-13H2,1H3,(H,21,22)(H,26,27)/t17-,20-/m1/s1
• InChIKey: BNOYUDKCHFJCEM-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(2-hydroxyethyl)-5-{[3-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(2-hydroxyethyl)-5-{[3-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(2-hydroxyethyl)-5-{[3-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.636272
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.4962785
• LogD (pH = 7.4): -1.8180736
• Log P: -1.4387958
• 摩尔折射率: 104.0554 cm^3
• 极化性: 40.982407 Å^3
• 极化表面积: 92.69 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: 6
• 质子供体: 3
• Log P: 1.88
• LOG S: -5.58
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 6