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

• ChemBase编号: 753497
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: [C@]12([C@H](C(=O)N(C2)CC=C)CN(c2nnc(c3c2cccc3)C)C1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)c1nnc(c2c1cccc2)C)C(=O)O
• InChI: InChI=1S/C19H20N4O3/c1-3-8-22-10-19(18(25)26)11-23(9-15(19)17(22)24)16-14-7-5-4-6-13(14)12(2)20-21-16/h3-7,15H,1,8-11H2,2H3,(H,25,26)/t15-,19+/m0/s1
• InChIKey: XODCXSYVLGTYIZ-HNAYVOBHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0172486
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.53738654
• LogD (pH = 7.4): -2.1579905
• Log P: -0.13798377
• 摩尔折射率: 98.0537 cm^3
• 极化性: 37.393093 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.79
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4