(2S)-2-amino-N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-3-(1H-imidazol-4-yl)propanamide

• ChemBase编号: 472391
• 分子式: C22H22ClN5O
• 平均质量: 407.89598
• 单一同位素质量: 407.15128803
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)[C@H](Cc1nc[nH]c1)N)Cl)c1ccccc1
• Canonical SMILES: O=C([C@H](Cc1c[nH]cn1)N)NCc1cc(Cl)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C22H22ClN5O/c1-13-18-8-16(23)7-15(21(18)28-20(13)14-5-3-2-4-6-14)10-26-22(29)19(24)9-17-11-25-12-27-17/h2-8,11-12,19,28H,9-10,24H2,1H3,(H,25,27)(H,26,29)/t19-/m0/s1
• InChIKey: UMWQEDMFEWEYMT-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-3-(1H-imidazol-4-yl)propanamide
• IUPAC传统名: (2S)-2-amino-N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-3-(1H-imidazol-4-yl)propanamide
• 别名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-L-histidinamide

理论计算性质

JChem

• Acid pKa: 13.081746
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 0.22230233
• LogD (pH = 7.4): 2.3310776
• Log P: 2.9136295
• 摩尔折射率: 114.771 cm^3
• 极化性: 46.62638 Å^3
• 极化表面积: 99.59 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: 3
• 质子供体: 4
• Log P: 2.87
• LOG S: -4.62
• 极化表面积: 99.59 Å^2
• 可自由旋转的化学键: 6