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

• ChemBase编号: 650192
• 分子式: C18H26ClFN2O3
• 平均质量: 372.8620432
• 单一同位素质量: 372.1615986
• SMILES: N1(C(=O)Cc2cc(cc(c2)Cl)F)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)cc(c1)Cl)C
• InChI: InChI=1S/C18H26ClFN2O3/c1-21(3-4-25-2)9-14-10-22(11-15(14)12-23)18(24)7-13-5-16(19)8-17(20)6-13/h5-6,8,14-15,23H,3-4,7,9-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: NKNVIHWOKNLEQG-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-5-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-chloro-5-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl]ethanone
• 别名: ((3R*,4R*)-1-[(3-chloro-5-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): -2.1628096
• LogD (pH = 7.4): -0.5412902
• Log P: 1.0054206
• 摩尔折射率: 96.9167 cm^3
• 极化性: 37.33914 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: -0.22
• LOG S: -3.04
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8