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

• ChemBase编号: 342794
• 分子式: C18H27FN2O3
• 平均质量: 338.4169832
• 单一同位素质量: 338.20057095
• SMILES: N1(C(=O)Cc2c(cc(cc2)F)C)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)Cc1ccc(cc1C)F)C
• InChI: InChI=1S/C18H27FN2O3/c1-13-7-17(19)4-3-14(13)8-18(24)21-10-15(16(11-21)12-23)9-20(2)5-6-22/h3-4,7,15-16,22-23H,5-6,8-12H2,1-2H3/t15-,16-/m1/s1
• InChIKey: SPASILORDGOSOG-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.195644
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9278877
• LogD (pH = 7.4): -1.3332162
• Log P: 0.27167082
• 摩尔折射率: 92.4019 cm^3
• 极化性: 35.278652 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: 0.52
• LOG S: -2.11
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7