(1r,4r)-4-{[(2S)-2-{[(3S)-2-[(tert-butoxy)carbonyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]formamido}propanamido]methyl}cyclohexane-1-carboxylic acid

• ChemBase编号: 208750
• 分子式: C26H37N3O6
• 平均质量: 487.58848
• 单一同位素质量: 487.26823592
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)N[C@H](C(=O)NC[C@H]2CC[C@H](C(=O)O)CC2)C)Cc2c(C1)cccc2
• Canonical SMILES: O=C([C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)C)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C26H37N3O6/c1-16(22(30)27-14-17-9-11-18(12-10-17)24(32)33)28-23(31)21-13-19-7-5-6-8-20(19)15-29(21)25(34)35-26(2,3)4/h5-8,16-18,21H,9-15H2,1-4H3,(H,27,30)(H,28,31)(H,32,33)/t16-,17-,18-,21-/m0/s1
• InChIKey: HLXFYZFPHKLXIS-NTLWEQJWSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-{[(2S)-2-{[(3S)-2-[(tert-butoxy)carbonyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]formamido}propanamido]methyl}cyclohexane-1-carboxylic acid
• IUPAC传统名: (1r,4r)-4-{[(2S)-2-{[(3S)-2-(tert-butoxycarbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]formamido}propanamido]methyl}cyclohexane-1-carboxylic acid

登记号

• PubChem SID: 164264660
• PubChem CID: 16402407

理论计算性质

• Acid pKa: 4.2777357
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.516447
• LogD (pH = 7.4): -0.2172348
• Log P: 2.761858
• 摩尔折射率: 129.4418 cm^3
• 极化性: 50.585255 Å^3
• 极化表面积: 125.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds