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

• ChemBase编号: 326645
• 分子式: C18H28N8O2
• 平均质量: 388.46732
• 单一同位素质量: 388.23352218
• SMILES: n1(C2CN(C(=O)Cn3c(nnn3)CN3C[C@@H](O[C@@H](C3)C)C)C2)nc(cc1C)C
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1nnnn1CC(=O)N1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C18H28N8O2/c1-12-5-13(2)26(20-12)16-8-24(9-16)18(27)11-25-17(19-21-22-25)10-23-6-14(3)28-15(4)7-23/h5,14-16H,6-11H2,1-4H3/t14-,15+
• InChIKey: RMKHVKQLBUSYCE-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1H-1,2,3,4-tetrazol-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-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]ethanone
• 别名: (2R*,6S*)-4-[(1-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-2-oxoethyl}-1H-tetrazol-5-yl)methyl]-2,6-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.5138093
• LogD (pH = 7.4): -0.45177412
• Log P: -0.4509281
• 摩尔折射率: 127.4514 cm^3
• 极化性: 39.459667 Å^3
• 极化表面积: 94.2 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: 7
• 质子供体: 0
• Log P: 0.46
• LOG S: -2.42
• 极化表面积: 94.2 Å^2
• 可自由旋转的化学键: 5