N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 446577
• 分子式: C15H27N7O2
• 平均质量: 337.42058
• 单一同位素质量: 337.22262314
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N(CC1N(CCC1)C)C
• Canonical SMILES: CN1CCCC1CN(C(=O)Cn1nnnc1CN1CCOCC1)C
• InChI: InChI=1S/C15H27N7O2/c1-19-5-3-4-13(19)10-20(2)15(23)12-22-14(16-17-18-22)11-21-6-8-24-9-7-21/h13H,3-12H2,1-2H3
• InChIKey: LSDBFUKKTZIVHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-methyl-N-[(1-methyl-2-pyrrolidinyl)methyl]-2-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -4.2373443
• LogD (pH = 7.4): -2.4977734
• Log P: -1.2486236
• 摩尔折射率: 103.4093 cm^3
• 极化性: 34.725353 Å^3
• 极化表面积: 79.62 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: 8
• 质子供体: 0
• Log P: 0.05
• LOG S: 2.0
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 6