(3aS,6aS)-5-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 758904
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: [C@]12([C@H](C(=O)N(C2)CC=C)CN(c2c3c(ncn2)CCC3)C1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)c1ncnc2c1CCC2)C(=O)O
• InChI: InChI=1S/C17H20N4O3/c1-2-6-20-8-17(16(23)24)9-21(7-12(17)15(20)22)14-11-4-3-5-13(11)18-10-19-14/h2,10,12H,1,3-9H2,(H,23,24)/t12-,17+/m0/s1
• InChIKey: YTLNUMDZCRMLHO-YVEFUNNKSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-5-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-5-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1-oxo-2-(prop-2-en-1-yl)-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-allyl-5-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8522825
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8742439
• LogD (pH = 7.4): -2.2087128
• Log P: -0.71889555
• 摩尔折射率: 88.4273 cm^3
• 极化性: 32.820564 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: 0.92
• LOG S: -2.38
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4