N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-1-methyl-1H-indole-6-carboxamide

• ChemBase编号: 691722
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c1(c[nH]c2c1cccc2)C[C@H](NC(=O)c1cc2n(ccc2cc1)C)CO
• Canonical SMILES: OC[C@H](Cc1c[nH]c2c1cccc2)NC(=O)c1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C21H21N3O2/c1-24-9-8-14-6-7-15(11-20(14)24)21(26)23-17(13-25)10-16-12-22-19-5-3-2-4-18(16)19/h2-9,11-12,17,22,25H,10,13H2,1H3,(H,23,26)/t17-/m0/s1
• InChIKey: ASANSCTWXCOWKU-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-1-methyl-1H-indole-6-carboxamide
• IUPAC传统名: N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-1-methylindole-6-carboxamide
• 别名: N-[(1S)-2-hydroxy-1-(1H-indol-3-ylmethyl)ethyl]-1-methyl-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.746004
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.8515615
• LogD (pH = 7.4): 2.8515615
• Log P: 2.8515615
• 摩尔折射率: 102.4329 cm^3
• 极化性: 41.120953 Å^3
• 极化表面积: 70.05 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: 2
• 质子供体: 3
• Log P: 2.59
• LOG S: -5.05
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5