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

• ChemBase编号: 588160
• 分子式: C17H18N4O3S
• 平均质量: 358.41482
• 单一同位素质量: 358.10996146
• SMILES: [C@]12([C@H](C(=O)N(C2)CC2CC2)CN(c2c3c(ncn2)scc3)C1)C(=O)O
• Canonical SMILES: O=C1N(CC2CC2)C[C@@]2([C@H]1CN(C2)c1ncnc2c1ccs2)C(=O)O
• InChI: InChI=1S/C17H18N4O3S/c22-15-12-6-20(13-11-3-4-25-14(11)19-9-18-13)7-17(12,16(23)24)8-21(15)5-10-1-2-10/h3-4,9-10,12H,1-2,5-8H2,(H,23,24)/t12-,17-/m0/s1
• InChIKey: KXFNVUUCMMMPEU-SJCJKPOMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.6399655
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.17671224
• LogD (pH = 7.4): -1.5468366
• Log P: 0.87946427
• 摩尔折射率: 92.0419 cm^3
• 极化性: 35.07667 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: 1.06
• LOG S: -2.72
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4