1-tert-butyl 3-methyl (3S,4R)-4-(5,6-dimethoxypyridin-3-yl)pyrrolidine-1,3-dicarboxylate

• ChemBase编号: 44869
• 分子式: C18H26N2O6
• 平均质量: 366.40884
• 单一同位素质量: 366.17908656
• SMILES: c1(c(ncc(c1)[C@H]1[C@@H](CN(C1)C(=O)OC(C)(C)C)C(=O)OC)OC)OC
• Canonical SMILES: COC(=O)[C@@H]1CN(C[C@H]1c1cnc(c(c1)OC)OC)C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H26N2O6/c1-18(2,3)26-17(22)20-9-12(13(10-20)16(21)25-6)11-7-14(23-4)15(24-5)19-8-11/h7-8,12-13H,9-10H2,1-6H3/t12-,13+/m0/s1
• InChIKey: LDYJACAOCQSCIC-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl 3-methyl (3S,4R)-4-(5,6-dimethoxypyridin-3-yl)pyrrolidine-1,3-dicarboxylate
• IUPAC传统名: 1-tert-butyl 3-methyl (3S,4R)-4-(5,6-dimethoxypyridin-3-yl)pyrrolidine-1,3-dicarboxylate
• 别名: (trans-Racemic) 1-tert-Butyl 3-methyl 4-(5,6-di-methoxypyridin-3-yl)pyrrolidine-1,3-dicarboxylate; (trans-racemic) 1-tert-Butyl 3-methyl 4-(5,6-dimethoxypyridin-3-yl)pyrrolidine-1,3-dicarboxylate; (trans-racemic) 1-tert-Butyl 3-methyl 4-(5,6-dimethoxypyridin-3-yl)pyrrolidine-1,3-dicarboxylate

登记号

• MDL号: MFCD12401651
• PubChem SID: 162049632
• PubChem CID: 46737852

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5804017
• LogD (pH = 7.4): 1.5808715
• Log P: 1.5808774
• 摩尔折射率: 93.7341 cm^3
• 极化性: 36.753643 Å^3
• 极化表面积: 87.19 Å^2
• 可自由旋转的化学键: 7
• 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): C18H26N2O6

详细说明

Sigma Aldrich - ADE000658

Other Notes
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