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

• ChemBase编号: 764622
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: [C@@]12([C@H](CN(C1)C(=O)COC)CN(C2)Cc1cc2c(n(cc2)C)cc1)C(=O)O
• Canonical SMILES: COCC(=O)N1C[C@H]2[C@@](C1)(CN(C2)Cc1ccc2c(c1)ccn2C)C(=O)O
• InChI: InChI=1S/C20H25N3O4/c1-21-6-5-15-7-14(3-4-17(15)21)8-22-9-16-10-23(18(24)11-27-2)13-20(16,12-22)19(25)26/h3-7,16H,8-13H2,1-2H3,(H,25,26)/t16-,20-/m0/s1
• InChIKey: AVZGSELDQMRNGH-JXFKEZNVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3640375
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1861315
• LogD (pH = 7.4): -2.1861835
• Log P: -2.184411
• 摩尔折射率: 100.9781 cm^3
• 极化性: 40.02639 Å^3
• 极化表面积: 75.01 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: 1
• Log P: 1.25
• LOG S: -2.98
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 5