(3aR,6aR)-2-(4-cyclobutyl-6-methylpyrimidin-2-yl)-5-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 401167
• 分子式: C17H24N4O4S
• 平均质量: 380.46186
• 单一同位素质量: 380.15182627
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(c1nc(cc(n1)C)C1CCC1)C2)C(=O)O
• Canonical SMILES: Cc1nc(nc(c1)C1CCC1)N1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C17H24N4O4S/c1-11-6-14(12-4-3-5-12)19-16(18-11)20-7-13-8-21(26(2,24)25)10-17(13,9-20)15(22)23/h6,12-13H,3-5,7-10H2,1-2H3,(H,22,23)/t13-,17-/m1/s1
• InChIKey: FWQXLCUDJNNFME-CXAGYDPISA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-(4-cyclobutyl-6-methylpyrimidin-2-yl)-5-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-(4-cyclobutyl-6-methylpyrimidin-2-yl)-5-methanesulfonyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-(4-cyclobutyl-6-methylpyrimidin-2-yl)-5-(methylsulfonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5750127
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.5990235
• LogD (pH = 7.4): -3.0219326
• Log P: -0.92038894
• 摩尔折射率: 95.8219 cm^3
• 极化性: 37.22325 Å^3
• 极化表面积: 103.7 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: 6
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.54
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 3