1-tert-butyl 3-methyl (3S,4R)-4-[2-fluoro-6-(pyrrolidin-1-yl)pyridin-3-yl]pyrrolidine-1,3-dicarboxylate

• ChemBase编号: 51609
• 分子式: C20H28FN3O4
• 平均质量: 393.4524232
• 单一同位素质量: 393.20638461
• SMILES: c1(c(nc(cc1)N1CCCC1)F)[C@H]1[C@@H](CN(C1)C(=O)OC(C)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1CN(C[C@H]1c1ccc(nc1F)N1CCCC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C20H28FN3O4/c1-20(2,3)28-19(26)24-11-14(15(12-24)18(25)27-4)13-7-8-16(22-17(13)21)23-9-5-6-10-23/h7-8,14-15H,5-6,9-12H2,1-4H3/t14-,15+/m0/s1
• InChIKey: DWCQZHQUMYNFSA-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl 3-methyl (3S,4R)-4-[2-fluoro-6-(pyrrolidin-1-yl)pyridin-3-yl]pyrrolidine-1,3-dicarboxylate
• IUPAC传统名: 1-tert-butyl 3-methyl (3S,4R)-4-[2-fluoro-6-(pyrrolidin-1-yl)pyridin-3-yl]pyrrolidine-1,3-dicarboxylate
• 别名: (trans racemic)-1-tert-butyl 3-methyl 4-(2-fluoro-6-(pyrrolidin-1-yl)pyridin-3-yl)pyrrolidine-1,3-dicarboxylate; (trans racemic)-1-tert-butyl 3-methyl 4-(2-fluoro-6-(pyrrolidin-1-yl)pyridin-3-yl)pyrrolidine-1,3-dicarboxylate; (trans Racemic)-1-tert-butyl 3-methyl 4-(2-fluoro-6-(pyrrolidin-1-yl)pyridin-3-yl)pyrrolidine-1,3-di

登记号

• MDL号: MFCD15530281
• PubChem SID: 162056372
• PubChem CID: 46318146

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9466915
• LogD (pH = 7.4): 2.946694
• Log P: 2.946694
• 摩尔折射率: 104.0084 cm^3
• 极化性: 39.156128 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• Empirical Formula (Hill Notation): C20H28FN3O4

详细说明

Sigma Aldrich - ADE000798

Other Notes
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