2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-1-{octahydropyrrolo[1,2-a]piperazin-2-yl}ethan-1-one

• ChemBase编号: 551208
• 分子式: C17H29N7O
• 平均质量: 347.45846
• 单一同位素质量: 347.24335858
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)N1CC2N(CC1)CCC2
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C17H29N7O/c1-14-4-7-21(8-5-14)12-16-18-19-20-24(16)13-17(25)23-10-9-22-6-2-3-15(22)11-23/h14-15H,2-13H2,1H3
• InChIKey: ZCMJHYYMBVQSNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-1-{octahydropyrrolo[1,2-a]piperazin-2-yl}ethan-1-one
• IUPAC传统名: 1-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}-2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}ethanone
• 别名: 2-({5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}acetyl)octahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -4.054367
• LogD (pH = 7.4): -1.4475665
• Log P: -0.064262904
• 摩尔折射率: 109.0564 cm^3
• 极化性: 36.95377 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.41
• LOG S: 0.37
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4