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

• ChemBase编号: 213231
• 分子式: C30H33ClN4O2
• 平均质量: 517.06162
• 单一同位素质量: 516.229204
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)Nc1ccc(cc1)C(C)C)NC(=O)[C@H]1NCc2c(C1)cccc2.Cl
• Canonical SMILES: O=C([C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H]1NCc2c(C1)cccc2)Nc1ccc(cc1)C(C)C.Cl
• InChI: InChI=1S/C30H32N4O2.ClH/c1-19(2)20-11-13-24(14-12-20)33-30(36)28(16-23-18-31-26-10-6-5-9-25(23)26)34-29(35)27-15-21-7-3-4-8-22(21)17-32-27;/h3-14,18-19,27-28,31-32H,15-17H2,1-2H3,(H,33,36)(H,34,35);1H/t27-,28-;/m0./s1
• InChIKey: KSKJXRUOLSXBFB-DHBRAOIWSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269141
• PubChem CID: 44666984

理论计算性质

• Acid pKa: 12.603645
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 3.1141531
• LogD (pH = 7.4): 4.7655277
• Log P: 5.159303
• 摩尔折射率: 143.9165 cm^3
• 极化性: 56.302574 Å^3
• 极化表面积: 86.02 Å^2
• 可自由旋转的化学键: 7
• 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