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

• ChemBase编号: 865172
• 分子式: C19H34N4
• 平均质量: 318.50006
• 单一同位素质量: 318.27834711
• SMILES: c1(c(n(nc1C)CCC)C)CNC1CCC2(CC1)CCNCC2
• Canonical SMILES: CCCn1nc(c(c1C)CNC1CCC2(CC1)CCNCC2)C
• InChI: InChI=1S/C19H34N4/c1-4-13-23-16(3)18(15(2)22-23)14-21-17-5-7-19(8-6-17)9-11-20-12-10-19/h17,20-21H,4-14H2,1-3H3
• InChIKey: VFVQBMPCFWXPMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.003194
• LogD (pH = 7.4): -2.52385
• Log P: 2.416109
• 摩尔折射率: 108.4913 cm^3
• 极化性: 37.969444 Å^3
• 极化表面积: 41.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.13
• LOG S: -3.19
• 极化表面积: 41.88 Å^2
• 可自由旋转的化学键: 5