1-tert-butyl 3-methyl (3R,4R)-4-[6-chloro-5-(2,2-dimethylpropanamido)pyridin-2-yl]pyrrolidine-1,3-dicarboxylate

• ChemBase编号: 33008
• 分子式: C21H30ClN3O5
• 平均质量: 439.933
• 单一同位素质量: 439.18739876
• SMILES: c1c(nc(c(c1)NC(=O)C(C)(C)C)Cl)[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(c(n1)Cl)NC(=O)C(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C21H30ClN3O5/c1-20(2,3)18(27)24-15-9-8-14(23-16(15)22)12-10-25(11-13(12)17(26)29-7)19(28)30-21(4,5)6/h8-9,12-13H,10-11H2,1-7H3,(H,24,27)/t12-,13-/m0/s1
• InChIKey: FIIAVPQYWZOZSI-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl 3-methyl (3R,4R)-4-[6-chloro-5-(2,2-dimethylpropanamido)pyridin-2-yl]pyrrolidine-1,3-dicarboxylate
• IUPAC传统名: 1-tert-butyl 3-methyl (3R,4R)-4-[6-chloro-5-(2,2-dimethylpropanamido)pyridin-2-yl]pyrrolidine-1,3-dicarboxylate
• 别名: (trans-racemic) 1-tert-butyl 3-methyl 4-(6-chloro-5-p4-(6-chloro-5-pivalamidopyridin-2-yl)pyrrolidine-1,3-dicarboxylate; (3R,4R)-1-tert-Butyl 3-methyl 4-(6-chloro-5-pivala midopyridin-2-yl)pyrrolidine-1,3-dicarboxylate; (trans-racemic) 1-tert-butyl 3-methyl 4-(6-chloro-5-p4-(6-chloro-5-pivalamidopyridin-2-yl)pyrrolidine-1,3-dicarboxylate

登记号

• MDL号: MFCD13176623; MFCD12026758
• PubChem SID: 160996315
• PubChem CID: 46736876

理论计算性质

• Acid pKa: 11.627341
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3710666
• LogD (pH = 7.4): 3.3710434
• Log P: 3.371068
• 摩尔折射率: 114.4508 cm^3
• 极化性: 44.067036 Å^3
• 极化表面积: 97.83 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): C21H30ClN3O5

详细说明

Sigma Aldrich - ADE000620

Other Notes
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