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

• ChemBase编号: 858482
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: [C@]12([C@H](C(=O)N(C2)CC=C)CN(c2c3c(ncn2)[nH]cc3)C1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)c1ncnc2c1cc[nH]2)C(=O)O
• InChI: InChI=1S/C16H17N5O3/c1-2-5-20-7-16(15(23)24)8-21(6-11(16)14(20)22)13-10-3-4-17-12(10)18-9-19-13/h2-4,9,11H,1,5-8H2,(H,23,24)(H,17,18,19)/t11-,16+/m0/s1
• InChIKey: YNTWUMMWKZSTRQ-MEDUHNTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0359597
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6157445
• LogD (pH = 7.4): -2.02306
• Log P: -1.6396338
• 摩尔折射率: 87.009 cm^3
• 极化性: 32.713333 Å^3
• 极化表面积: 102.42 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: 2
• Log P: 0.35
• LOG S: -3.2
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 4