N-{2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-4-methylphenyl}-2-methylpropanamide

• ChemBase编号: 769547
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: c1(C(=O)N2C[C@@H](CC2)O)c(NC(=O)C(C)C)ccc(c1)C
• Canonical SMILES: O[C@@H]1CCN(C1)C(=O)c1cc(C)ccc1NC(=O)C(C)C
• InChI: InChI=1S/C16H22N2O3/c1-10(2)15(20)17-14-5-4-11(3)8-13(14)16(21)18-7-6-12(19)9-18/h4-5,8,10,12,19H,6-7,9H2,1-3H3,(H,17,20)/t12-/m1/s1
• InChIKey: ITOXYLIZJBLFBV-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-4-methylphenyl}-2-methylpropanamide
• IUPAC传统名: N-{2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-4-methylphenyl}-2-methylpropanamide
• 别名: N-(2-{[(3R)-3-hydroxypyrrolidin-1-yl]carbonyl}-4-methylphenyl)-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 12.724855
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.173992
• LogD (pH = 7.4): 2.17399
• Log P: 2.173992
• 摩尔折射率: 82.8943 cm^3
• 极化性: 30.759573 Å^3
• 极化表面积: 69.64 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: 1.0
• LOG S: -2.18
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3