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

• ChemBase编号: 457919
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC=C)CN(C2)Cc1cc2n(ccc2cc1)CC)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)Cc1ccc2c(c1)n(CC)cc2)C(=O)O
• InChI: InChI=1S/C21H25N3O3/c1-3-8-24-14-21(20(26)27)13-22(12-17(21)19(24)25)11-15-5-6-16-7-9-23(4-2)18(16)10-15/h3,5-7,9-10,17H,1,4,8,11-14H2,2H3,(H,26,27)/t17-,21-/m0/s1
• InChIKey: PYUXRDAMQQZZQJ-UWJYYQICSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-5-[(1-ethyl-1H-indol-6-yl)methyl]-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-5-[(1-ethylindol-6-yl)methyl]-1-oxo-2-(prop-2-en-1-yl)-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-allyl-5-[(1-ethyl-1H-indol-6-yl)methyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3356616
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8104473
• LogD (pH = 7.4): -0.8098297
• Log P: -0.80877334
• 摩尔折射率: 103.838 cm^3
• 极化性: 40.9304 Å^3
• 极化表面积: 65.78 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: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.4
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 6