2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-methyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)acetamide

• ChemBase编号: 344887
• 分子式: C20H28N8O2
• 平均质量: 412.48872
• 单一同位素质量: 412.23352218
• SMILES: c1(n2c(nc1C)cccc2)CN(C(=O)Cn1c(nnn1)CN1C[C@H](O[C@H](C1)C)C)C
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1nnnn1CC(=O)N(Cc1c(C)nc2n1cccc2)C
• InChI: InChI=1S/C20H28N8O2/c1-14-9-26(10-15(2)30-14)12-19-22-23-24-28(19)13-20(29)25(4)11-17-16(3)21-18-7-5-6-8-27(17)18/h5-8,14-15H,9-13H2,1-4H3/t14-,15+
• InChIKey: SKNWEDVYHTYBDK-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)-N-methyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)acetamide
• IUPAC传统名: 2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1,2,3,4-tetrazol-1-yl)-N-methyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)acetamide
• 别名: 2-(5-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-1H-tetrazol-1-yl)-N-methyl-N-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.0679145
• LogD (pH = 7.4): -0.3603307
• Log P: -0.33753464
• 摩尔折射率: 125.9766 cm^3
• 极化性: 42.703335 Å^3
• 极化表面积: 93.68 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: 9
• 质子供体: 0
• Log P: 0.72
• LOG S: -1.5
• 极化表面积: 93.68 Å^2
• 可自由旋转的化学键: 6