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

• ChemBase编号: 357436
• 分子式: C17H29N7O3
• 平均质量: 379.45726
• 单一同位素质量: 379.23318782
• SMILES: n1(c(nnn1)CN1C[C@@H](O[C@@H](C1)C)C)CC(=O)N1CC(N2CCOCC2)C1
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1nnnn1CC(=O)N1CC(C1)N1CCOCC1
• InChI: InChI=1S/C17H29N7O3/c1-13-7-21(8-14(2)27-13)11-16-18-19-20-24(16)12-17(25)23-9-15(10-23)22-3-5-26-6-4-22/h13-15H,3-12H2,1-2H3/t13-,14+
• InChIKey: WOXPBXZXOLZSCC-OKILXGFUSA-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-[3-(morpholin-4-yl)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1,2,3,4-tetrazol-1-yl)-1-[3-(morpholin-4-yl)azetidin-1-yl]ethanone
• 别名: (2R*,6S*)-2,6-dimethyl-4-({1-[2-(3-morpholin-4-ylazetidin-1-yl)-2-oxoethyl]-1H-tetrazol-5-yl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -1.5684383
• LogD (pH = 7.4): -1.2174425
• Log P: -1.2112964
• 摩尔折射率: 111.8114 cm^3
• 极化性: 38.402508 Å^3
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: -0.96
• LOG S: -2.46
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 5