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

• ChemBase编号: 212760
• 分子式: C27H33ClN4O2
• 平均质量: 481.02952
• 单一同位素质量: 480.229204
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)NC1CCCCC1)NC(=O)[C@H]1NCc2c(C1)cccc2.Cl
• Canonical SMILES: O=C([C@H]1NCc2c(C1)cccc2)N[C@H](C(=O)NC1CCCCC1)Cc1c[nH]c2c1cccc2.Cl
• InChI: InChI=1S/C27H32N4O2.ClH/c32-26(24-14-18-8-4-5-9-19(18)16-29-24)31-25(27(33)30-21-10-2-1-3-11-21)15-20-17-28-23-13-7-6-12-22(20)23;/h4-9,12-13,17,21,24-25,28-29H,1-3,10-11,14-16H2,(H,30,33)(H,31,32);1H/t24-,25-;/m0./s1
• InChIKey: NHKHNLDENFIJAK-DKIIUIKKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268670
• PubChem CID: 52994169

理论计算性质

• Acid pKa: 12.720165
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 1.6508459
• LogD (pH = 7.4): 3.3022213
• Log P: 3.695996
• 摩尔折射率: 129.1815 cm^3
• 极化性: 51.570038 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: true

分子性质

产品相关信息

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