methyl (2S,3S)-2-({[1-(2-carbamoylethyl)-1H-indol-3-yl]methyl}amino)-3-methylpentanoate

• ChemBase编号: 767745
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: n1(cc(c2c1cccc2)CN[C@H](C(=O)OC)[C@H](CC)C)CCC(=O)N
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)OC)NCc1cn(c2c1cccc2)CCC(=O)N)C
• InChI: InChI=1S/C19H27N3O3/c1-4-13(2)18(19(24)25-3)21-11-14-12-22(10-9-17(20)23)16-8-6-5-7-15(14)16/h5-8,12-13,18,21H,4,9-11H2,1-3H3,(H2,20,23)/t13-,18-/m0/s1
• InChIKey: QOTWBBGDOIFYJU-UGSOOPFHSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,3S)-2-({[1-(2-carbamoylethyl)-1H-indol-3-yl]methyl}amino)-3-methylpentanoate
• IUPAC传统名: methyl (2S,3S)-2-({[1-(2-carbamoylethyl)indol-3-yl]methyl}amino)-3-methylpentanoate
• 别名: methyl (2S,3S)-2-({[1-(3-amino-3-oxopropyl)-1H-indol-3-yl]methyl}amino)-3-methylpentanoate

理论计算性质

JChem

• Log P: 2.2867916
• 摩尔折射率: 96.8396 cm^3
• 极化性: 39.284748 Å^3
• 极化表面积: 86.35 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 16.467474
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2120605
• LogD (pH = 7.4): 2.2307296

Provided by Chembridge

• Log P: 2.82
• LOG S: -4.12
• 极化表面积: 86.35 Å^2
• 可自由旋转的化学键: 10
• 质子受体: 4
• 质子供体: 2