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

• ChemBase编号: 787420
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: [C@]12([C@@H](CN(C1)C(=O)Cc1cn(c3c1cccc3)C)CN(C2)CC=C)C(=O)O
• Canonical SMILES: C=CCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)Cc1cn(c2c1cccc2)C)C(=O)O
• InChI: InChI=1S/C21H25N3O3/c1-3-8-23-11-16-12-24(14-21(16,13-23)20(26)27)19(25)9-15-10-22(2)18-7-5-4-6-17(15)18/h3-7,10,16H,1,8-9,11-14H2,2H3,(H,26,27)/t16-,21-/m1/s1
• InChIKey: GEEIXVPZAKLWDR-IIBYNOLFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3552706
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1694194
• LogD (pH = 7.4): -1.175068
• Log P: -1.167889
• 摩尔折射率: 103.7967 cm^3
• 极化性: 40.93225 Å^3
• 极化表面积: 65.78 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: 1
• Log P: 2.39
• LOG S: -3.92
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 5