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

• ChemBase编号: 211443
• 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)NCc1c(OC)cccc1.Cl
• Canonical SMILES: COc1ccccc1CNC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H]1NCc2c(C1)cccc2.Cl
• InChI: InChI=1S/C29H30N4O3.ClH/c1-36-27-13-7-4-10-21(27)17-32-28(34)26(15-22-18-30-24-12-6-5-11-23(22)24)33-29(35)25-14-19-8-2-3-9-20(19)16-31-25;/h2-13,18,25-26,30-31H,14-17H2,1H3,(H,32,34)(H,33,35);1H/t25-,26-;/m0./s1
• InChIKey: LHWBNRZIZIIKCJ-CCQIZPNASA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267353
• PubChem CID: 52994127

理论计算性质

• Acid pKa: 12.509993
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.4183778
• LogD (pH = 7.4): 3.06975
• Log P: 3.4635274
• 摩尔折射率: 139.2431 cm^3
• 极化性: 55.19623 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