2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1H-1,2,3,4-tetrazol-1-yl)-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

• ChemBase编号: 614105
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: n1(c(nnn1)CN1C[C@H](O[C@H](C1)C)C)CC(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1nnnn1CC(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H26N6O2/c1-14-9-23(10-15(2)27-14)12-18-20-21-22-25(18)13-19(26)24-8-7-16-5-3-4-6-17(16)11-24/h3-6,14-15H,7-13H2,1-2H3/t14-,15+
• InChIKey: QFURVBLHDDUIHL-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1H-1,2,3,4-tetrazol-1-yl)-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
• IUPAC传统名: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1,2,3,4-tetrazol-1-yl)ethanone
• 别名: 2-[(5-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-1H-tetrazol-1-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.804493
• LogD (pH = 7.4): 0.863867
• Log P: 0.864679
• 摩尔折射率: 114.9388 cm^3
• 极化性: 39.06827 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.31
• LOG S: -1.36
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4