tert-butyl (2R)-2-{[(1R)-1-[(2-methoxy-2-oxoethyl)carbamoyl]-3-methylbutyl]carbamoyl}pyrrolidine-1-carboxylate

• ChemBase编号: 184185
• 分子式: C19H33N3O6
• 平均质量: 399.48182
• 单一同位素质量: 399.23693579
• SMILES: C(=O)(N1[C@@H](C(=O)N[C@@H](C(=O)NCC(=O)OC)CC(C)C)CCC1)OC(C)(C)C
• Canonical SMILES: COC(=O)CNC(=O)[C@H](NC(=O)[C@H]1CCCN1C(=O)OC(C)(C)C)CC(C)C
• InChI: InChI=1S/C19H33N3O6/c1-12(2)10-13(16(24)20-11-15(23)27-6)21-17(25)14-8-7-9-22(14)18(26)28-19(3,4)5/h12-14H,7-11H2,1-6H3,(H,20,24)(H,21,25)/t13-,14-/m1/s1
• InChIKey: SNRPFMOFRSDHHF-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (2R)-2-{[(1R)-1-[(2-methoxy-2-oxoethyl)carbamoyl]-3-methylbutyl]carbamoyl}pyrrolidine-1-carboxylate
• IUPAC传统名: tert-butyl (2R)-2-{[(1R)-1-[(2-methoxy-2-oxoethyl)carbamoyl]-3-methylbutyl]carbamoyl}pyrrolidine-1-carboxylate

登记号

• PubChem SID: 164240095
• PubChem CID: 7076443

理论计算性质

• Acid pKa: 11.999562
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9442535
• LogD (pH = 7.4): 0.94424397
• Log P: 0.9442536
• 摩尔折射率: 101.603 cm^3
• 极化性: 40.193367 Å^3
• 极化表面积: 114.04 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds