methyl (2S,4S)-4-(5-chloro-3-methyl-1H-indole-2-amido)-1-(propan-2-yl)pyrrolidine-2-carboxylate

• ChemBase编号: 437703
• 分子式: C19H24ClN3O3
• 平均质量: 377.86516
• 单一同位素质量: 377.15061932
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)N[C@H]1C[C@H](N(C1)C(C)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C(C)C)NC(=O)c1[nH]c2c(c1C)cc(cc2)Cl
• InChI: InChI=1S/C19H24ClN3O3/c1-10(2)23-9-13(8-16(23)19(25)26-4)21-18(24)17-11(3)14-7-12(20)5-6-15(14)22-17/h5-7,10,13,16,22H,8-9H2,1-4H3,(H,21,24)/t13-,16-/m0/s1
• InChIKey: MCKJHYWHAZVKIR-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-(5-chloro-3-methyl-1H-indole-2-amido)-1-(propan-2-yl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-(5-chloro-3-methyl-1H-indole-2-amido)-1-isopropylpyrrolidine-2-carboxylate
• 别名: methyl (4S)-4-{[(5-chloro-3-methyl-1H-indol-2-yl)carbonyl]amino}-1-isopropyl-L-prolinate

理论计算性质

JChem

• Acid pKa: 13.436348
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.861496
• LogD (pH = 7.4): 2.723536
• Log P: 2.7598543
• 摩尔折射率: 101.1952 cm^3
• 极化性: 40.141785 Å^3
• 极化表面积: 74.43 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: 4
• 质子供体: 2
• Log P: 3.56
• LOG S: -4.75
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 3