(3aS,6aS)-5-(isoquinolin-5-ylmethyl)-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 628312
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC=C)CN(C2)Cc1c2c(cncc2)ccc1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)Cc1cccc2c1ccnc2)C(=O)O
• InChI: InChI=1S/C20H21N3O3/c1-2-8-23-13-20(19(25)26)12-22(11-17(20)18(23)24)10-15-5-3-4-14-9-21-7-6-16(14)15/h2-7,9,17H,1,8,10-13H2,(H,25,26)/t17-,20-/m0/s1
• InChIKey: AMJZCCOTIYHXKO-PXNSSMCTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3048813
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7568163
• LogD (pH = 7.4): -1.7170311
• Log P: -1.7172204
• 摩尔折射率: 97.3995 cm^3
• 极化性: 38.73489 Å^3
• 极化表面积: 73.74 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: 1.83
• LOG S: -3.33
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5