2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-(isoquinolin-5-ylmethyl)-N-methylacetamide

• ChemBase编号: 755131
• 分子式: C21H27N7O2
• 平均质量: 409.48478
• 单一同位素质量: 409.22262314
• SMILES: n1(c(nnn1)CN1C[C@@H](O[C@@H](C1)C)C)CC(=O)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1nnnn1CC(=O)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C21H27N7O2/c1-15-10-27(11-16(2)30-15)13-20-23-24-25-28(20)14-21(29)26(3)12-18-6-4-5-17-9-22-8-7-19(17)18/h4-9,15-16H,10-14H2,1-3H3/t15-,16+
• InChIKey: GCYPTAABVKLLDS-IYBDPMFKSA-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)-N-(isoquinolin-5-ylmethyl)-N-methylacetamide
• IUPAC传统名: 2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1,2,3,4-tetrazol-1-yl)-N-(isoquinolin-5-ylmethyl)-N-methylacetamide
• 别名: 2-(5-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-1H-tetrazol-1-yl)-N-(5-isoquinolinylmethyl)-N-methylacetamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.4268278
• LogD (pH = 7.4): 0.5941636
• Log P: 0.5965948
• 摩尔折射率: 125.9225 cm^3
• 极化性: 44.54451 Å^3
• 极化表面积: 89.27 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: 8
• 质子供体: 0
• Log P: 1.12
• LOG S: -1.22
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 6