(3R,4R)-N-tert-butyl-3-hydroxy-3,4-dimethylpyrrolidine-1-carboxamide

• ChemBase编号: 517512
• 分子式: C11H22N2O2
• 平均质量: 214.30458
• 单一同位素质量: 214.16812795
• SMILES: N1(C(=O)NC(C)(C)C)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: O=C(N1C[C@H]([C@@](C1)(C)O)C)NC(C)(C)C
• InChI: InChI=1S/C11H22N2O2/c1-8-6-13(7-11(8,5)15)9(14)12-10(2,3)4/h8,15H,6-7H2,1-5H3,(H,12,14)/t8-,11+/m1/s1
• InChIKey: RKZHPHFVDVTLJZ-KCJUWKMLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-N-tert-butyl-3-hydroxy-3,4-dimethylpyrrolidine-1-carboxamide
• IUPAC传统名: (3R,4R)-N-tert-butyl-3-hydroxy-3,4-dimethylpyrrolidine-1-carboxamide
• 别名: (3R*,4R*)-N-(tert-butyl)-3-hydroxy-3,4-dimethyl-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.336384
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.3791536
• LogD (pH = 7.4): 0.379154
• Log P: 0.37915406
• 摩尔折射率: 59.5518 cm^3
• 极化性: 23.23719 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 0.93
• LOG S: -1.56
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 1