2-(5-fluoro-2-methylphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 476778
• 分子式: C19H29FN2O3
• 平均质量: 352.4435632
• 单一同位素质量: 352.21622102
• SMILES: N1(C(=O)Cc2c(ccc(c2)F)C)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)Cc1cc(F)ccc1C)C
• InChI: InChI=1S/C19H29FN2O3/c1-14-4-5-18(20)8-15(14)9-19(24)22-11-16(17(12-22)13-23)10-21(2)6-7-25-3/h4-5,8,16-17,23H,6-7,9-13H2,1-3H3/t16-,17-/m1/s1
• InChIKey: NGHKYBOEGOQDIP-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-2-methylphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-fluoro-2-methylphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl]ethanone
• 别名: ((3R*,4R*)-1-[(5-fluoro-2-methylphenyl)acetyl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.253433
• LogD (pH = 7.4): -0.63191354
• Log P: 0.9147973
• 摩尔折射率: 97.1531 cm^3
• 极化性: 37.183666 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.09
• LOG S: -3.16
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8