methyl 1-({3-[(pyridin-4-yl)carbamoyl]phenyl}methyl)pyrrolidine-2-carboxylate

• ChemBase编号: 710308
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: N1(C(C(=O)OC)CCC1)Cc1cc(C(=O)Nc2ccncc2)ccc1
• Canonical SMILES: COC(=O)C1CCCN1Cc1cccc(c1)C(=O)Nc1ccncc1
• InChI: InChI=1S/C19H21N3O3/c1-25-19(24)17-6-3-11-22(17)13-14-4-2-5-15(12-14)18(23)21-16-7-9-20-10-8-16/h2,4-5,7-10,12,17H,3,6,11,13H2,1H3,(H,20,21,23)
• InChIKey: QUMPZZTWXRVZFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-({3-[(pyridin-4-yl)carbamoyl]phenyl}methyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl 1-({3-[(pyridin-4-yl)carbamoyl]phenyl}methyl)pyrrolidine-2-carboxylate
• 别名: methyl 1-{3-[(pyridin-4-ylamino)carbonyl]benzyl}pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 13.097966
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9573264
• LogD (pH = 7.4): 1.9985262
• Log P: 2.030486
• 摩尔折射率: 96.1173 cm^3
• 极化性: 36.488037 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 2.41
• LOG S: -3.73
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6