(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-1-carboxamide

• ChemBase编号: 620048
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(=O)Nc2c(Oc3cnccc3)cccc2)C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)Nc1ccccc1Oc1cccnc1)N(C)C
• InChI: InChI=1S/C19H24N4O3/c1-22(2)14-10-15(13-24)23(12-14)19(25)21-17-7-3-4-8-18(17)26-16-6-5-9-20-11-16/h3-9,11,14-15,24H,10,12-13H2,1-2H3,(H,21,25)/t14-,15+/m1/s1
• InChIKey: HQLBBLQIFUYKFZ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-1-carboxamide
• IUPAC传统名: (2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-1-carboxamide
• 别名: (2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.728888
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.976143
• LogD (pH = 7.4): -0.17868608
• Log P: 0.94388896
• 摩尔折射率: 100.0232 cm^3
• 极化性: 38.245876 Å^3
• 极化表面积: 77.93 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: 5
• 质子供体: 2
• Log P: 0.6
• LOG S: -2.31
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 5