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

• ChemBase编号: 213531
• 分子式: C29H31ClN4O2
• 平均质量: 503.03504
• 单一同位素质量: 502.21355393
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)Nc1c(cc(cc1)C)C)NC(=O)[C@H]1NCc2c(C1)cccc2.Cl
• Canonical SMILES: Cc1ccc(c(c1)C)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H]1NCc2c(C1)cccc2.Cl
• InChI: InChI=1S/C29H30N4O2.ClH/c1-18-11-12-24(19(2)13-18)32-29(35)27(15-22-17-30-25-10-6-5-9-23(22)25)33-28(34)26-14-20-7-3-4-8-21(20)16-31-26;/h3-13,17,26-27,30-31H,14-16H2,1-2H3,(H,32,35)(H,33,34);1H/t26-,27-;/m0./s1
• InChIKey: WFPQMQYYARWPPE-WMXJXTQLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269441
• PubChem CID: 52994188

理论计算性质

• Acid pKa: 12.621171
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 2.8959868
• LogD (pH = 7.4): 4.5473614
• Log P: 4.941137
• 摩尔折射率: 139.8081 cm^3
• 极化性: 54.379246 Å^3
• 极化表面积: 86.02 Å^2
• 可自由旋转的化学键: 6
• 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