(3aS,6aS)-2-(dimethylcarbamoyl)-5-(6-ethyl-5-fluoropyrimidin-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 777438
• 分子式: C16H22FN5O3
• 平均质量: 351.3759832
• 单一同位素质量: 351.17066781
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(c1c(c(ncn1)CC)F)C2)C(=O)O
• Canonical SMILES: CCc1ncnc(c1F)N1C[C@@H]2[C@](C1)(CN(C2)C(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C16H22FN5O3/c1-4-11-12(17)13(19-9-18-11)21-5-10-6-22(15(25)20(2)3)8-16(10,7-21)14(23)24/h9-10H,4-8H2,1-3H3,(H,23,24)/t10-,16-/m0/s1
• InChIKey: RHDMKTLXFUIVKA-QFYYESIMSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(dimethylcarbamoyl)-5-(6-ethyl-5-fluoropyrimidin-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(dimethylcarbamoyl)-5-(6-ethyl-5-fluoropyrimidin-4-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[(dimethylamino)carbonyl]-5-(6-ethyl-5-fluoropyrimidin-4-yl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8235803
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2839726
• LogD (pH = 7.4): -2.8674037
• Log P: -0.624412
• 摩尔折射率: 89.3101 cm^3
• 极化性: 32.955353 Å^3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.68
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 3