(3R,4R)-3-[(dimethylamino)methyl]-N-[2-(2-fluorophenyl)ethyl]-4-(hydroxymethyl)pyrrolidine-1-carboxamide

• ChemBase编号: 723354
• 分子式: C17H26FN3O2
• 平均质量: 323.4056432
• 单一同位素质量: 323.20090531
• SMILES: N1(C(=O)NCCc2c(F)cccc2)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)NCCc1ccccc1F
• InChI: InChI=1S/C17H26FN3O2/c1-20(2)9-14-10-21(11-15(14)12-22)17(23)19-8-7-13-5-3-4-6-16(13)18/h3-6,14-15,22H,7-12H2,1-2H3,(H,19,23)/t14-,15-/m1/s1
• InChIKey: UDENZQNAJYSDLH-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-[(dimethylamino)methyl]-N-[2-(2-fluorophenyl)ethyl]-4-(hydroxymethyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3R,4R)-3-[(dimethylamino)methyl]-N-[2-(2-fluorophenyl)ethyl]-4-(hydroxymethyl)pyrrolidine-1-carboxamide
• 别名: (3R*,4R*)-3-[(dimethylamino)methyl]-N-[2-(2-fluorophenyl)ethyl]-4-(hydroxymethyl)-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.706393
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.776157
• LogD (pH = 7.4): -1.2934027
• Log P: 0.51727647
• 摩尔折射率: 89.2875 cm^3
• 极化性: 34.020775 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.0
• LOG S: -2.41
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6