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

• ChemBase编号: 461227
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: [C@]12([C@@H](CN(C1)C(=O)Cc1c[nH]c3c1cccc3)CN(C2)CCO)C(=O)O
• Canonical SMILES: OCCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)Cc1c[nH]c2c1cccc2)C(=O)O
• InChI: InChI=1S/C19H23N3O4/c23-6-5-21-9-14-10-22(12-19(14,11-21)18(25)26)17(24)7-13-8-20-16-4-2-1-3-15(13)16/h1-4,8,14,20,23H,5-7,9-12H2,(H,25,26)/t14-,19-/m1/s1
• InChIKey: JKFHIMJXBCVJSO-AUUYWEPGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3452015
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.8151708
• LogD (pH = 7.4): -2.8179848
• Log P: -2.8135996
• 摩尔折射率: 96.0296 cm^3
• 极化性: 38.197018 Å^3
• 极化表面积: 96.87 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: 5
• 质子供体: 3
• Log P: 0.97
• LOG S: -2.63
• 极化表面积: 96.87 Å^2
• 可自由旋转的化学键: 5