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

• ChemBase编号: 634014
• 分子式: C16H16N4O3S
• 平均质量: 344.38824
• 单一同位素质量: 344.09431139
• SMILES: [C@]12([C@H](C(=O)N(C2)CC=C)CN(c2c3c(ncn2)scc3)C1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)c1ncnc2c1ccs2)C(=O)O
• InChI: InChI=1S/C16H16N4O3S/c1-2-4-19-7-16(15(22)23)8-20(6-11(16)14(19)21)12-10-3-5-24-13(10)18-9-17-12/h2-3,5,9,11H,1,4,6-8H2,(H,22,23)/t11-,16+/m0/s1
• InChIKey: JBDKTNJRXJIJFF-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-{thieno[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-{thieno[2,3-d]pyrimidin-4-yl}-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-allyl-1-oxo-5-thieno[2,3-d]pyrimidin-4-ylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

Provided by Chembridge

• LOG S: -2.59
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 1.03

JChem

• 摩尔折射率: 89.2626 cm^3
• 极化性: 33.71166 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
• Acid pKa: 4.645085
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.12075726
• LogD (pH = 7.4): -1.6007215
• Log P: 0.8226695