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

• ChemBase编号: 531195
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: [C@]12([C@@H](CN(C1)Cc1[nH]c3c(c1C)cccc3)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)Cc1[nH]c2c(c1C)cccc2)C(=O)O
• InChI: InChI=1S/C20H27N3O3/c1-14-16-5-3-4-6-17(16)21-18(14)11-23-10-15-9-22(7-8-26-2)12-20(15,13-23)19(24)25/h3-6,15,21H,7-13H2,1-2H3,(H,24,25)/t15-,20-/m1/s1
• InChIKey: LCUGQHUWBDKOEU-FOIQADDNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8740416
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.258933
• LogD (pH = 7.4): -1.5524163
• Log P: -1.1140397
• 摩尔折射率: 101.319 cm^3
• 极化性: 40.34692 Å^3
• 极化表面积: 68.8 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: 2
• Log P: 1.81
• LOG S: -5.42
• 极化表面积: 68.8 Å^2
• 可自由旋转的化学键: 6