9-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane

• ChemBase编号: 401171
• 分子式: C22H32N4
• 平均质量: 352.51628
• 单一同位素质量: 352.26269704
• SMILES: c1(c(n(nc1)C)C)CN1CCC2(CC(CN(C2)C)c2ccccc2)CC1
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)Cc1cnn(c1C)C)c1ccccc1
• InChI: InChI=1S/C22H32N4/c1-18-21(14-23-25(18)3)16-26-11-9-22(10-12-26)13-20(15-24(2)17-22)19-7-5-4-6-8-19/h4-8,14,20H,9-13,15-17H2,1-3H3
• InChIKey: CNMRQTVNBGKUNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 9-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane
• 别名: 9-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.0847561
• LogD (pH = 7.4): -0.13791889
• Log P: 2.8772843
• 摩尔折射率: 120.757 cm^3
• 极化性: 42.05956 Å^3
• 极化表面积: 24.3 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: 0
• Log P: 3.0
• LOG S: -3.32
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 3