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

• ChemBase编号: 849061
• 分子式: C18H27FN2O3
• 平均质量: 338.4169832
• 单一同位素质量: 338.20057095
• SMILES: N1(C(=O)Cc2cc(F)ccc2)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)Cc1cccc(c1)F)C
• InChI: InChI=1S/C18H27FN2O3/c1-20(6-7-24-2)10-15-11-21(12-16(15)13-22)18(23)9-14-4-3-5-17(19)8-14/h3-5,8,15-16,22H,6-7,9-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: MUCWNUKPZVJBPA-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl]ethanone
• 别名: ((3R*,4R*)-1-[(3-fluorophenyl)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): -2.7668543
• LogD (pH = 7.4): -1.145335
• Log P: 0.40137592
• 摩尔折射率: 92.1119 cm^3
• 极化性: 35.42371 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: -0.37
• LOG S: -2.66
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8