N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 494512
• 分子式: C18H26N6O2S
• 平均质量: 390.50304
• 单一同位素质量: 390.1837951
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)N[C@@H](CCSC)CO
• Canonical SMILES: CSCC[C@H](NC(=O)Cn1nnnc1CN1CCc2c(C1)cccc2)CO
• InChI: InChI=1S/C18H26N6O2S/c1-27-9-7-16(13-25)19-18(26)12-24-17(20-21-22-24)11-23-8-6-14-4-2-3-5-15(14)10-23/h2-5,16,25H,6-13H2,1H3,(H,19,26)/t16-/m0/s1
• InChIKey: HVYFJBSIZWSWNH-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]acetamide
• 别名: 2-[5-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-1H-tetrazol-1-yl]-N-[(1S)-1-(hydroxymethyl)-3-(methylthio)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.742953
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.041897546
• LogD (pH = 7.4): 0.3971836
• Log P: 0.4042547
• 摩尔折射率: 119.9298 cm^3
• 极化性: 40.87227 Å^3
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.55
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 8