1-[2-(furan-2-yl)pyrrolidin-1-yl]-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 641943
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N1C(c2occc2)CCC1
• Canonical SMILES: CN(C(C)C)Cc1nnnn1CC(=O)N1CCCC1c1ccco1
• InChI: InChI=1S/C16H24N6O2/c1-12(2)20(3)10-15-17-18-19-22(15)11-16(23)21-8-4-6-13(21)14-7-5-9-24-14/h5,7,9,12-13H,4,6,8,10-11H2,1-3H3
• InChIKey: JAQMCTXXWRXSFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(furan-2-yl)pyrrolidin-1-yl]-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[2-(furan-2-yl)pyrrolidin-1-yl]-2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)ethanone
• 别名: N-[(1-{2-[2-(2-furyl)pyrrolidin-1-yl]-2-oxoethyl}-1H-tetrazol-5-yl)methyl]-N-methylpropan-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.54565644
• LogD (pH = 7.4): 0.4559805
• Log P: 0.50933504
• 摩尔折射率: 102.4866 cm^3
• 极化性: 34.156357 Å^3
• 极化表面积: 80.29 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: 6
• 质子供体: 0
• Log P: 1.04
• LOG S: -2.51
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 6