methyl 1-({3-[(2-oxo-2,3-dihydro-1H-indol-5-yl)carbamoyl]phenyl}methyl)pyrrolidine-2-carboxylate

• ChemBase编号: 556446
• 分子式: C22H23N3O4
• 平均质量: 393.43572
• 单一同位素质量: 393.16885623
• SMILES: N1(C(C(=O)OC)CCC1)Cc1cc(C(=O)Nc2cc3c(NC(=O)C3)cc2)ccc1
• Canonical SMILES: COC(=O)C1CCCN1Cc1cccc(c1)C(=O)Nc1ccc2c(c1)CC(=O)N2
• InChI: InChI=1S/C22H23N3O4/c1-29-22(28)19-6-3-9-25(19)13-14-4-2-5-15(10-14)21(27)23-17-7-8-18-16(11-17)12-20(26)24-18/h2,4-5,7-8,10-11,19H,3,6,9,12-13H2,1H3,(H,23,27)(H,24,26)
• InChIKey: BXWXFCDFHJIBIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-({3-[(2-oxo-2,3-dihydro-1H-indol-5-yl)carbamoyl]phenyl}methyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl 1-({3-[(2-oxo-1,3-dihydroindol-5-yl)carbamoyl]phenyl}methyl)pyrrolidine-2-carboxylate
• 别名: methyl 1-(3-{[(2-oxo-2,3-dihydro-1H-indol-5-yl)amino]carbonyl}benzyl)pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 13.064506
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5826061
• LogD (pH = 7.4): 2.3213794
• Log P: 2.346963
• 摩尔折射率: 111.8011 cm^3
• 极化性: 41.542606 Å^3
• 极化表面积: 87.74 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: 1.64
• LOG S: -3.47
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6