1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethan-1-one

• ChemBase编号: 439811
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N1(C(=O)Cc2ccc(cc2)CO)C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)Cc1ccc(cc1)CO)C
• InChI: InChI=1S/C18H28N2O3/c1-3-19(2)9-16-10-20(11-17(16)13-22)18(23)8-14-4-6-15(12-21)7-5-14/h4-7,16-17,21-22H,3,8-13H2,1-2H3/t16-,17-/m1/s1
• InChIKey: ZPHHVKSSYFUCCS-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
• 别名: ((3R*,4R*)-4-{[ethyl(methyl)amino]methyl}-1-{[4-(hydroxymethyl)phenyl]acetyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 14.864725
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.4846284
• LogD (pH = 7.4): -2.1834216
• Log P: -0.10489231
• 摩尔折射率: 92.4165 cm^3
• 极化性: 35.663105 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.25
• LOG S: -2.63
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7