(2R)-1-({4-[(6-methoxypyridin-3-yl)carbamoyl]phenyl}methyl)pyrrolidine-2-carboxamide

• ChemBase编号: 666233
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: N1([C@@H](C(=O)N)CCC1)Cc1ccc(C(=O)Nc2cnc(cc2)OC)cc1
• Canonical SMILES: COc1ccc(cn1)NC(=O)c1ccc(cc1)CN1CCC[C@@H]1C(=O)N
• InChI: InChI=1S/C19H22N4O3/c1-26-17-9-8-15(11-21-17)22-19(25)14-6-4-13(5-7-14)12-23-10-2-3-16(23)18(20)24/h4-9,11,16H,2-3,10,12H2,1H3,(H2,20,24)(H,22,25)/t16-/m1/s1
• InChIKey: FXNRZQDHXXXXJW-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-1-({4-[(6-methoxypyridin-3-yl)carbamoyl]phenyl}methyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2R)-1-({4-[(6-methoxypyridin-3-yl)carbamoyl]phenyl}methyl)pyrrolidine-2-carboxamide
• 别名: (2R)-1-(4-{[(6-methoxypyridin-3-yl)amino]carbonyl}benzyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.582673
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4505044
• LogD (pH = 7.4): 1.1756045
• Log P: 1.5144356
• 摩尔折射率: 99.9471 cm^3
• 极化性: 37.619755 Å^3
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.6
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 6