(2S)-3-(1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]propanamide hydrochloride

• ChemBase编号: 211680
• 分子式: C29H31ClN4O3
• 平均质量: 519.03444
• 单一同位素质量: 518.20846855
• SMILES: c1(c[nH]c2c1cccc2)C[C@H](NC(=O)[C@H]1NCc2c(C1)cccc2)C(=O)NCc1ccc(cc1)OC.Cl
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H]1NCc2c(C1)cccc2.Cl
• InChI: InChI=1S/C29H30N4O3.ClH/c1-36-23-12-10-19(11-13-23)16-32-28(34)27(15-22-18-30-25-9-5-4-8-24(22)25)33-29(35)26-14-20-6-2-3-7-21(20)17-31-26;/h2-13,18,26-27,30-31H,14-17H2,1H3,(H,32,34)(H,33,35);1H/t26-,27-;/m0./s1
• InChIKey: VRUJSWKDPROYPJ-WMXJXTQLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-(1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]propanamide hydrochloride
• IUPAC传统名: (2S)-3-(1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]propanamide hydrochloride

登记号

• PubChem SID: 164267590
• PubChem CID: 44666860

理论计算性质

• Acid pKa: 12.412943
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.418378
• LogD (pH = 7.4): 3.0697484
• Log P: 3.4635274
• 摩尔折射率: 139.2431 cm^3
• 极化性: 55.19598 Å^3
• 极化表面积: 95.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Derivatives & analogs of Natural Compounds