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

• ChemBase编号: 834045
• 分子式: C16H18N4O3S
• 平均质量: 346.40412
• 单一同位素质量: 346.10996146
• SMILES: [C@]12([C@H](C(=O)N(C2)CCC)CN(c2c3sccc3ncn2)C1)C(=O)O
• Canonical SMILES: CCCN1C[C@@]2([C@H](C1=O)CN(C2)c1ncnc2c1scc2)C(=O)O
• InChI: InChI=1S/C16H18N4O3S/c1-2-4-19-7-16(15(22)23)8-20(6-10(16)14(19)21)13-12-11(3-5-24-12)17-9-18-13/h3,5,9-10H,2,4,6-8H2,1H3,(H,22,23)/t10-,16+/m0/s1
• InChIKey: JRDIEKOBKLQTLA-MGPLVRAMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.616664
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.36604738
• LogD (pH = 7.4): -1.3760546
• Log P: 1.1047124
• 摩尔折射率: 89.0479 cm^3
• 极化性: 34.589706 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: 2.14
• LOG S: -3.55
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4