1-{3-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl}ethan-1-one

• ChemBase编号: 766001
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: N1(C(=O)c2cc(C(=O)C)ccc2)C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)c1cccc(c1)C(=O)C)N(C)C
• InChI: InChI=1S/C16H22N2O3/c1-11(20)12-5-4-6-13(7-12)16(21)18-9-14(17(2)3)8-15(18)10-19/h4-7,14-15,19H,8-10H2,1-3H3/t14-,15+/m1/s1
• InChIKey: DGFZEZYHRSZMIB-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl}ethan-1-one
• IUPAC传统名: 1-{3-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl}ethanone
• 别名: 1-(3-{[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 15.025999
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.102052
• LogD (pH = 7.4): -0.37353623
• Log P: 0.16539721
• 摩尔折射率: 81.8808 cm^3
• 极化性: 31.208467 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.4
• LOG S: -1.66
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4