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

• ChemBase编号: 613916
• 分子式: C20H30N8O2
• 平均质量: 414.5046
• 单一同位素质量: 414.24917224
• SMILES: n1(c(nnn1)CN1C[C@@H](O[C@@H](C1)C)C)CC(=O)N1CCN(Cc2cnccc2)CC1
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1nnnn1CC(=O)N1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H30N8O2/c1-16-11-26(12-17(2)30-16)14-19-22-23-24-28(19)15-20(29)27-8-6-25(7-9-27)13-18-4-3-5-21-10-18/h3-5,10,16-17H,6-9,11-15H2,1-2H3/t16-,17+
• InChIKey: OJCWQMIFAGGRMM-CALCHBBNSA-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-[4-(pyridin-3-ylmethyl)piperazin-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-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
• 别名: (2R*,6S*)-2,6-dimethyl-4-[(1-{2-oxo-2-[4-(3-pyridinylmethyl)-1-piperazinyl]ethyl}-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): -1.5185553
• LogD (pH = 7.4): -0.58421564
• Log P: -0.54576236
• 摩尔折射率: 125.5224 cm^3
• 极化性: 43.395386 Å^3
• 极化表面积: 92.51 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: 0.64
• LOG S: 0.78
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 6