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

• ChemBase编号: 494815
• 分子式: C16H24FN3O2
• 平均质量: 309.3790632
• 单一同位素质量: 309.18525524
• SMILES: N1(C(=O)NCc2cc(F)ccc2)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)NCc1cccc(c1)F
• InChI: InChI=1S/C16H24FN3O2/c1-19(2)8-13-9-20(10-14(13)11-21)16(22)18-7-12-4-3-5-15(17)6-12/h3-6,13-14,21H,7-11H2,1-2H3,(H,18,22)/t13-,14-/m1/s1
• InChIKey: YQKPZLRPHZLJFQ-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.510612
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.064818
• LogD (pH = 7.4): -1.5820639
• Log P: 0.22861527
• 摩尔折射率: 84.5325 cm^3
• 极化性: 32.18416 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.26
• LOG S: -2.99
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5