(3aR,6aR)-2-methanesulfonyl-5-{2-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 670596
• 分子式: C16H22N4O4S
• 平均质量: 366.43528
• 单一同位素质量: 366.1361762
• SMILES: [C@@]12([C@H](CN(c3c4c(nc(n3)C)CCC4)C1)CN(S(=O)(=O)C)C2)C(=O)O
• Canonical SMILES: Cc1nc(N2C[C@H]3[C@@](C2)(CN(C3)S(=O)(=O)C)C(=O)O)c2c(n1)CCC2
• InChI: InChI=1S/C16H22N4O4S/c1-10-17-13-5-3-4-12(13)14(18-10)19-6-11-7-20(25(2,23)24)9-16(11,8-19)15(21)22/h11H,3-9H2,1-2H3,(H,21,22)/t11-,16-/m1/s1
• InChIKey: PCOYALXOBXFNMH-BDJLRTHQSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-methanesulfonyl-5-{2-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-methanesulfonyl-5-{2-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-5-(methylsulfonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6341033
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.1158607
• LogD (pH = 7.4): -2.7492678
• Log P: -2.0955567
• 摩尔折射率: 92.088 cm^3
• 极化性: 35.323154 Å^3
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.52
• LOG S: -1.92
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 2