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

• ChemBase编号: 735691
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: [C@]12([C@@H](CN(C1)Cc1n(c3c(c1)cccc3)C)CN(C2)CCO)C(=O)O
• Canonical SMILES: OCCN1C[C@H]2[C@@](C1)(CN(C2)Cc1cc2c(n1C)cccc2)C(=O)O
• InChI: InChI=1S/C19H25N3O3/c1-20-16(8-14-4-2-3-5-17(14)20)11-22-10-15-9-21(6-7-23)12-19(15,13-22)18(24)25/h2-5,8,15,23H,6-7,9-13H2,1H3,(H,24,25)/t15-,19-/m1/s1
• InChIKey: MUGHPOWOVNXZER-DNVCBOLYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.09877
• LogD (pH = 7.4): -2.4225354
• Log P: -2.0469759
• 摩尔折射率: 96.4233 cm^3
• 极化性: 38.42745 Å^3
• 极化表面积: 68.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 2.808432

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.74
• LOG S: -5.26
• 极化表面积: 68.94 Å^2
• 可自由旋转的化学键: 5