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

• ChemBase编号: 402360
• 分子式: C15H22FN5O3
• 平均质量: 339.3652832
• 单一同位素质量: 339.17066781
• SMILES: [C@]12([C@@H](CN(c3nc(c(cn3)F)NC)C1)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)c1ncc(c(n1)NC)F)C(=O)O
• InChI: InChI=1S/C15H22FN5O3/c1-17-12-11(16)5-18-14(19-12)21-7-10-6-20(3-4-24-2)8-15(10,9-21)13(22)23/h5,10H,3-4,6-9H2,1-2H3,(H,22,23)(H,17,18,19)/t10-,15-/m1/s1
• InChIKey: WXXHZIFOEHYTTD-MEBBXXQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9947867
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.5868862
• LogD (pH = 7.4): -2.4803813
• Log P: -2.4796977
• 摩尔折射率: 88.5337 cm^3
• 极化性: 32.1773 Å^3
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.96
• LOG S: -5.42
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 6