4-{[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]methyl}-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 512642
• 分子式: C22H33N5
• 平均质量: 367.53092
• 单一同位素质量: 367.27359608
• SMILES: c1(c(n2nccc2)c(cc(c1)C)C)CN1CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)Cc1cc(C)cc(c1n1cccn1)C
• InChI: InChI=1S/C22H33N5/c1-18-14-19(2)21(27-9-5-8-23-27)20(15-18)16-26-13-12-25(4)22(17-26)6-10-24(3)11-7-22/h5,8-9,14-15H,6-7,10-13,16-17H2,1-4H3
• InChIKey: WDQZOUCRXDFBIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]methyl}-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 4-{[3,5-dimethyl-2-(pyrazol-1-yl)phenyl]methyl}-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 4-[3,5-dimethyl-2-(1H-pyrazol-1-yl)benzyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.744388
• LogD (pH = 7.4): -0.02116
• Log P: 2.8249984
• 摩尔折射率: 114.4356 cm^3
• 极化性: 44.36068 Å^3
• 极化表面积: 27.54 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: 4
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.17
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 3