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

• ChemBase编号: 313326
• 分子式: C24H34N4
• 平均质量: 378.55356
• 单一同位素质量: 378.27834711
• SMILES: c1(c(n(nc1)C)C1CC1)CN1CCC2(CC(CN(C2)C)c2ccccc2)CC1
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)Cc1cnn(c1C1CC1)C)c1ccccc1
• InChI: InChI=1S/C24H34N4/c1-26-16-21(19-6-4-3-5-7-19)14-24(18-26)10-12-28(13-11-24)17-22-15-25-27(2)23(22)20-8-9-20/h3-7,15,20-21H,8-14,16-18H2,1-2H3
• InChIKey: OBCZCQMFWWGJNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 9-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane
• 别名: 9-[(5-cyclopropyl-1-methyl-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): -2.5934315
• LogD (pH = 7.4): 0.34990403
• Log P: 3.3010535
• 摩尔折射率: 127.9504 cm^3
• 极化性: 45.01239 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.59
• LOG S: -4.02
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4