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

• ChemBase编号: 709151
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: N1(CC([C@](C1)(O)C)(C)C)CC(=O)NCCc1ccccc1
• Canonical SMILES: O=C(CN1C[C@](C(C1)(C)C)(C)O)NCCc1ccccc1
• InChI: InChI=1S/C17H26N2O2/c1-16(2)12-19(13-17(16,3)21)11-15(20)18-10-9-14-7-5-4-6-8-14/h4-8,21H,9-13H2,1-3H3,(H,18,20)/t17-/m0/s1
• InChIKey: LDOFJLDKRCXNNH-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1678915
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.71064067
• LogD (pH = 7.4): 1.0294974
• Log P: 1.6083722
• 摩尔折射率: 84.4156 cm^3
• 极化性: 33.211243 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.61
• LOG S: -3.55
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5