(3aS,6aS)-2-(2-hydroxyethyl)-5-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 349854
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: [C@]12([C@@H](CN(C1)Cc1cnc(c3sccc3)nc1)CN(C2)CCO)C(=O)O
• Canonical SMILES: OCCN1C[C@H]2[C@@](C1)(CN(C2)Cc1cnc(nc1)c1cccs1)C(=O)O
• InChI: InChI=1S/C18H22N4O3S/c23-4-3-21-9-14-10-22(12-18(14,11-21)17(24)25)8-13-6-19-16(20-7-13)15-2-1-5-26-15/h1-2,5-7,14,23H,3-4,8-12H2,(H,24,25)/t14-,18-/m1/s1
• InChIKey: ROIJYTDULSHDQL-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(2-hydroxyethyl)-5-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(2-hydroxyethyl)-5-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(2-hydroxyethyl)-5-{[2-(2-thienyl)pyrimidin-5-yl]methyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.4328952
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.9931915
• LogD (pH = 7.4): -2.5136998
• Log P: -2.353484
• 摩尔折射率: 109.5279 cm^3
• 极化性: 38.655724 Å^3
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.12
• LOG S: -4.96
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 6