N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-3-azaspiro[5.5]undecan-9-amine

• ChemBase编号: 524017
• 分子式: C17H30N4
• 平均质量: 290.4469
• 单一同位素质量: 290.24704698
• SMILES: c1(c(n(nc1)C)C)CN(C1CCC2(CC1)CCNCC2)C
• Canonical SMILES: CN(C1CCC2(CC1)CCNCC2)Cc1cnn(c1C)C
• InChI: InChI=1S/C17H30N4/c1-14-15(12-19-21(14)3)13-20(2)16-4-6-17(7-5-16)8-10-18-11-9-17/h12,16,18H,4-11,13H2,1-3H3
• InChIKey: GNDZPKKWKKNQBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-3-azaspiro[5.5]undecan-9-amine
• IUPAC传统名: N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-3-azaspiro[5.5]undecan-9-amine
• 别名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-3-azaspiro[5.5]undecan-9-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.7420473
• LogD (pH = 7.4): -2.7956917
• Log P: 1.7884564
• 摩尔折射率: 99.9219 cm^3
• 极化性: 34.361843 Å^3
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -2.08
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 3