1-(3-hydroxyazetidin-1-yl)-4-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butan-1-one

• ChemBase编号: 837788
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(n(nnn1)CCCC(=O)N1CC(C1)O)CN1Cc2c(CC1)cccc2
• Canonical SMILES: OC1CN(C1)C(=O)CCCn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H24N6O2/c25-16-11-23(12-16)18(26)6-3-8-24-17(19-20-21-24)13-22-9-7-14-4-1-2-5-15(14)10-22/h1-2,4-5,16,25H,3,6-13H2
• InChIKey: HLBBHKFLHYOQEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-hydroxyazetidin-1-yl)-4-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butan-1-one
• IUPAC传统名: 4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-(3-hydroxyazetidin-1-yl)butan-1-one
• 别名: 1-{4-[5-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-1H-tetrazol-1-yl]butanoyl}azetidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.755849
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4803197
• LogD (pH = 7.4): -0.15604675
• Log P: -0.02615657
• 摩尔折射率: 110.4746 cm^3
• 极化性: 37.0878 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.09
• LOG S: -3.19
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 6