1-tert-butyl 3-methyl (3S,4S)-4-(5-bromo-3-methoxypyridin-2-yl)pyrrolidine-1,3-dicarboxylate

• ChemBase编号: 44905
• 分子式: C17H23BrN2O5
• 平均质量: 415.27892
• 单一同位素质量: 414.07903385
• SMILES: c1(c(ncc(c1)Br)[C@H]1[C@@H](CN(C1)C(=O)OC(C)(C)C)C(=O)OC)OC
• Canonical SMILES: COC(=O)[C@@H]1CN(C[C@H]1c1ncc(cc1OC)Br)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H23BrN2O5/c1-17(2,3)25-16(22)20-8-11(12(9-20)15(21)24-5)14-13(23-4)6-10(18)7-19-14/h6-7,11-12H,8-9H2,1-5H3/t11-,12-/m1/s1
• InChIKey: FARCOZLSLVYHLJ-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl 3-methyl (3S,4S)-4-(5-bromo-3-methoxypyridin-2-yl)pyrrolidine-1,3-dicarboxylate
• IUPAC传统名: 1-tert-butyl 3-methyl (3S,4S)-4-(5-bromo-3-methoxypyridin-2-yl)pyrrolidine-1,3-dicarboxylate
• 别名: (trans-Racemic)-1-tert-Butyl 3-methyl 4-(5-bromo-3 -methoxypyridin-2-yl)pyrrolidine-1,3-dicarboxylate; (trans-racemic)-1-tert-Butyl 3-methyl 4-(5-bromo-3-methoxypyridin-2-yl)pyrrolidine-1,3-dicarboxylate; (trans-racemic)-1-tert-Butyl 3-methyl 4-(5-bromo-3-methoxypyridin-2-yl)pyrrolidine-1,3-dicarboxylate

登记号

• MDL号: MFCD12922749
• PubChem SID: 162049668
• PubChem CID: 46737842

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1203334
• LogD (pH = 7.4): 2.1206763
• Log P: 2.1206806
• 摩尔折射率: 94.1053 cm^3
• 极化性: 37.102844 Å^3
• 极化表面积: 77.96 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): C17H23BrN2O5

详细说明

Sigma Aldrich - ADE000643

Other Notes
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