methyl (2S)-2-({[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]carbamoyl}amino)propanoate

• ChemBase编号: 584406
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)N[C@H](C(=O)OC)C)C)CC
• Canonical SMILES: COC(=O)[C@@H](NC(=O)NCc1ccc2c(c1)c(C)c([nH]2)CC)C
• InChI: InChI=1S/C17H23N3O3/c1-5-14-10(2)13-8-12(6-7-15(13)20-14)9-18-17(22)19-11(3)16(21)23-4/h6-8,11,20H,5,9H2,1-4H3,(H2,18,19,22)/t11-/m0/s1
• InChIKey: YZESVPOAHRRBCP-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-({[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]carbamoyl}amino)propanoate
• IUPAC传统名: methyl (2S)-2-({[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]carbamoyl}amino)propanoate
• 别名: methyl (2S)-2-[({[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]amino}carbonyl)amino]propanoate

理论计算性质

JChem

• Acid pKa: 14.781669
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.3349001
• LogD (pH = 7.4): 2.3349001
• Log P: 2.3349001
• 摩尔折射率: 88.6976 cm^3
• 极化性: 35.04795 Å^3
• 极化表面积: 83.22 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: 3
• Log P: 2.58
• LOG S: -3.72
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 6