(3S,4S)-4-(dimethylamino)-1-(3-{[(4-fluorophenyl)methyl]amino}benzoyl)pyrrolidin-3-ol

• ChemBase编号: 642425
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: N1(C(=O)c2cc(NCc3ccc(F)cc3)ccc2)C[C@@H]([C@H](C1)O)N(C)C
• Canonical SMILES: Fc1ccc(cc1)CNc1cccc(c1)C(=O)N1C[C@@H]([C@H](C1)O)N(C)C
• InChI: InChI=1S/C20H24FN3O2/c1-23(2)18-12-24(13-19(18)25)20(26)15-4-3-5-17(10-15)22-11-14-6-8-16(21)9-7-14/h3-10,18-19,22,25H,11-13H2,1-2H3/t18-,19-/m0/s1
• InChIKey: LFPPLRORAGBBAH-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(dimethylamino)-1-(3-{[(4-fluorophenyl)methyl]amino}benzoyl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(dimethylamino)-1-(3-{[(4-fluorophenyl)methyl]amino}benzoyl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-(dimethylamino)-1-{3-[(4-fluorobenzyl)amino]benzoyl}pyrrolidin-3-ol

理论计算性质

JChem

• Log P: 1.8877431
• 摩尔折射率: 101.6354 cm^3
• 极化性: 37.86007 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
• Acid pKa: 14.166171
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8076456
• LogD (pH = 7.4): 0.9671306

Provided by Chembridge

• Log P: 2.75
• LOG S: -4.16
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2