(3aS,6aS)-2-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-5-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 757175
• 分子式: C13H18FN5O4S
• 平均质量: 359.3765232
• 单一同位素质量: 359.1063533
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)C)C1)CN(c1nc(c(cn1)F)NC)C2)C(=O)O
• Canonical SMILES: CNc1nc(ncc1F)N1C[C@@H]2[C@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C13H18FN5O4S/c1-15-10-9(14)3-16-12(17-10)18-4-8-5-19(24(2,22)23)7-13(8,6-18)11(20)21/h3,8H,4-7H2,1-2H3,(H,20,21)(H,15,16,17)/t8-,13-/m0/s1
• InChIKey: SAMIRWDZYMUVLI-SDBXPKJASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5224686
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.8290324
• LogD (pH = 7.4): -4.2361712
• Log P: -2.3916705
• 摩尔折射率: 85.3624 cm^3
• 极化性: 31.759304 Å^3
• 极化表面积: 115.73 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: 2
• Log P: 1.72
• LOG S: -2.89
• 极化表面积: 115.73 Å^2
• 可自由旋转的化学键: 3