N-benzyl-3-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-N-methylpropanamide

• ChemBase编号: 720777
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: C1([C@](CN(C1)CCC(=O)N(Cc1ccccc1)C)(O)C)(C)C
• Canonical SMILES: CN(C(=O)CCN1C[C@](C(C1)(C)C)(C)O)Cc1ccccc1
• InChI: InChI=1S/C18H28N2O2/c1-17(2)13-20(14-18(17,3)22)11-10-16(21)19(4)12-15-8-6-5-7-9-15/h5-9,22H,10-14H2,1-4H3/t18-/m0/s1
• InChIKey: QNQFWUBCYJLVSO-SFHVURJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.178044
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5980686
• LogD (pH = 7.4): -0.29319957
• Log P: 1.7803998
• 摩尔折射率: 89.2567 cm^3
• 极化性: 35.052505 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 2.01
• LOG S: -3.14
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5