(2S,4R)-4-(dimethylamino)-N-[4-(4-fluorophenoxy)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide

• ChemBase编号: 455168
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: N1(C(=O)Nc2ccc(Oc3ccc(F)cc3)cc2)C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)Nc1ccc(cc1)Oc1ccc(cc1)F)N(C)C
• InChI: InChI=1S/C20H24FN3O3/c1-23(2)16-11-17(13-25)24(12-16)20(26)22-15-5-9-19(10-6-15)27-18-7-3-14(21)4-8-18/h3-10,16-17,25H,11-13H2,1-2H3,(H,22,26)/t16-,17+/m1/s1
• InChIKey: HIHKCGZURDZWLR-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 1.6
• LOG S: -3.29

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.813216
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5692915
• LogD (pH = 7.4): 1.1823286
• Log P: 2.3042634
• 摩尔折射率: 102.3965 cm^3
• 极化性: 38.81169 Å^3
• 极化表面积: 65.04 Å^2