N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-3-(2-methyl-1H-indol-1-yl)propanamide

• ChemBase编号: 835743
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)N[C@@H]([C@H](CC)C)CO
• Canonical SMILES: OC[C@H]([C@H](CC)C)NC(=O)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C18H26N2O2/c1-4-13(2)16(12-21)19-18(22)9-10-20-14(3)11-15-7-5-6-8-17(15)20/h5-8,11,13,16,21H,4,9-10,12H2,1-3H3,(H,19,22)/t13-,16+/m0/s1
• InChIKey: RUHFCWATGMNWQZ-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-3-(2-methyl-1H-indol-1-yl)propanamide
• IUPAC传统名: N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-3-(2-methylindol-1-yl)propanamide
• 别名: N-[(1S,2S)-1-(hydroxymethyl)-2-methylbutyl]-3-(2-methyl-1H-indol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.044508
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6855116
• LogD (pH = 7.4): 2.6855116
• Log P: 2.6855116
• 摩尔折射率: 89.0015 cm^3
• 极化性: 35.7135 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.64
• LOG S: -4.51
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7