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

• ChemBase编号: 459335
• 分子式: C16H24FN5O3
• 平均质量: 353.3918632
• 单一同位素质量: 353.18631787
• SMILES: [C@]12([C@@H](CN(c3nc(c(cn3)F)NC)C1)CN(C2)CCCOC)C(=O)O
• Canonical SMILES: COCCCN1C[C@H]2[C@@](C1)(CN(C2)c1ncc(c(n1)NC)F)C(=O)O
• InChI: InChI=1S/C16H24FN5O3/c1-18-13-12(17)6-19-15(20-13)22-8-11-7-21(4-3-5-25-2)9-16(11,10-22)14(23)24/h6,11H,3-5,7-10H2,1-2H3,(H,23,24)(H,18,19,20)/t11-,16-/m1/s1
• InChIKey: JPIDSIIEQJQDKI-BDJLRTHQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.071913
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.5287335
• LogD (pH = 7.4): -2.4173024
• Log P: -2.4189355
• 摩尔折射率: 93.3991 cm^3
• 极化性: 33.99884 Å^3
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.44
• LOG S: -5.93
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 7