(3S)-3-(dimethylamino)-N-[2-(4-fluorophenoxy)phenyl]pyrrolidine-1-carboxamide

• ChemBase编号: 742743
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: C(=O)(N1C[C@H](CC1)N(C)C)Nc1c(Oc2ccc(F)cc2)cccc1
• Canonical SMILES: CN([C@H]1CCN(C1)C(=O)Nc1ccccc1Oc1ccc(cc1)F)C
• InChI: InChI=1S/C19H22FN3O2/c1-22(2)15-11-12-23(13-15)19(24)21-17-5-3-4-6-18(17)25-16-9-7-14(20)8-10-16/h3-10,15H,11-13H2,1-2H3,(H,21,24)/t15-/m0/s1
• InChIKey: YYOFPYAAMBPXOO-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-(dimethylamino)-N-[2-(4-fluorophenoxy)phenyl]pyrrolidine-1-carboxamide
• IUPAC传统名: (3S)-3-(dimethylamino)-N-[2-(4-fluorophenoxy)phenyl]pyrrolidine-1-carboxamide
• 别名: (3S)-3-(dimethylamino)-N-[2-(4-fluorophenoxy)phenyl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.758723
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.16065295
• LogD (pH = 7.4): 1.5102032
• Log P: 2.9345982
• 摩尔折射率: 96.434 cm^3
• 极化性: 36.335598 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.11
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4