(1r,4r)-4-{[(2S)-4-(methylsulfanyl)-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]butanamido]methyl}cyclohexane-1-carboxylic acid hydrochloride

• ChemBase编号: 211889
• 分子式: C23H34ClN3O4S
• 平均质量: 484.05176
• 单一同位素质量: 483.19585526
• SMILES: C(=O)(N[C@H](C(=O)NC[C@@H]1CC[C@@H](C(=O)O)CC1)CCSC)[C@H]1NCc2c(C1)cccc2.Cl
• Canonical SMILES: CSCC[C@@H](C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O)NC(=O)[C@H]1NCc2c(C1)cccc2.Cl
• InChI: InChI=1S/C23H33N3O4S.ClH/c1-31-11-10-19(21(27)25-13-15-6-8-16(9-7-15)23(29)30)26-22(28)20-12-17-4-2-3-5-18(17)14-24-20;/h2-5,15-16,19-20,24H,6-14H2,1H3,(H,25,27)(H,26,28)(H,29,30);1H/t15-,16-,19-,20-;/m0./s1
• InChIKey: LTCBPHYTOYYHPV-CBBDOVGZSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-{[(2S)-4-(methylsulfanyl)-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]butanamido]methyl}cyclohexane-1-carboxylic acid hydrochloride
• IUPAC传统名: (1r,4r)-4-{[(2S)-4-(methylsulfanyl)-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]butanamido]methyl}cyclohexane-1-carboxylic acid hydrochloride

登记号

• PubChem SID: 164267799
• PubChem CID: 24747795

理论计算性质

• Acid pKa: 3.9776247
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.32386392
• LogD (pH = 7.4): -0.51095986
• Log P: -0.32372656
• 摩尔折射率: 121.5354 cm^3
• 极化性: 47.70444 Å^3
• 极化表面积: 107.53 Å^2
• 可自由旋转的化学键: 9
• 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