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

• ChemBase编号: 702315
• 分子式: C18H30N8O2
• 平均质量: 390.4832
• 单一同位素质量: 390.24917224
• SMILES: n1(c(nnn1)CN1C[C@H](O[C@H](C1)C)C)CC(=O)N(Cc1n(ccn1)C)C(C)C
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1nnnn1CC(=O)N(C(C)C)Cc1nccn1C
• InChI: InChI=1S/C18H30N8O2/c1-13(2)25(11-16-19-6-7-23(16)5)18(27)12-26-17(20-21-22-26)10-24-8-14(3)28-15(4)9-24/h6-7,13-15H,8-12H2,1-5H3/t14-,15+
• InChIKey: YFLVYAGCVOXRJH-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-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1,2,3,4-tetrazol-1-yl)-N-isopropyl-N-[(1-methylimidazol-2-yl)methyl]acetamide
• 别名: 2-(5-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-1H-tetrazol-1-yl)-N-isopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.8322105
• LogD (pH = 7.4): -0.24192591
• Log P: -0.22345406
• 摩尔折射率: 117.9751 cm^3
• 极化性: 40.255135 Å^3
• 极化表面积: 94.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 0.12
• LOG S: 0.11
• 极化表面积: 94.2 Å^2
• 可自由旋转的化学键: 6