methyl (2S)-2-({[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]carbamoyl}amino)propanoate

• ChemBase编号: 376384
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)N[C@H](C(=O)OC)C)C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)NCc1cc(C)cc2c1[nH]c(c2C)CC)C
• InChI: InChI=1S/C18H25N3O3/c1-6-15-11(3)14-8-10(2)7-13(16(14)21-15)9-19-18(23)20-12(4)17(22)24-5/h7-8,12,21H,6,9H2,1-5H3,(H2,19,20,23)/t12-/m0/s1
• InChIKey: KCDHNXUMDXIRFO-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-({[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]carbamoyl}amino)propanoate
• IUPAC传统名: methyl (2S)-2-({[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]carbamoyl}amino)propanoate
• 别名: methyl (2S)-2-[({[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]amino}carbonyl)amino]propanoate

理论计算性质

JChem

• Acid pKa: 14.94379
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.8483214
• LogD (pH = 7.4): 2.8483214
• Log P: 2.8483214
• 摩尔折射率: 93.7388 cm^3
• 极化性: 36.812096 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: 3.04
• LOG S: -4.21
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 6