N-tert-butyl-2-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]acetamide

• ChemBase编号: 510411
• 分子式: C13H26N2O2
• 平均质量: 242.35774
• 单一同位素质量: 242.19942808
• SMILES: N1(CC([C@](C1)(O)C)(C)C)CC(=O)NC(C)(C)C
• Canonical SMILES: O=C(NC(C)(C)C)CN1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C13H26N2O2/c1-11(2,3)14-10(16)7-15-8-12(4,5)13(6,17)9-15/h17H,7-9H2,1-6H3,(H,14,16)/t13-/m0/s1
• InChIKey: WSXFKGNSOIISAA-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-2-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]acetamide
• IUPAC传统名: N-tert-butyl-2-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]acetamide
• 别名: N-(tert-butyl)-2-[(3R)-3-hydroxy-3,4,4-trimethyl-1-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.166819
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.742026
• LogD (pH = 7.4): 0.011558129
• Log P: 0.6491975
• 摩尔折射率: 68.8536 cm^3
• 极化性: 27.299047 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.67
• LOG S: -2.4
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3