2-methyl-9-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecane

• ChemBase编号: 778708
• 分子式: C24H34N4O
• 平均质量: 394.55296
• 单一同位素质量: 394.27326173
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCC2(CC(CN(C2)C)c2ccccc2)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCC2(CC1)CN(C)CC(C2)c1ccccc1)C
• InChI: InChI=1S/C24H34N4O/c1-4-8-21-15-22(27(3)25-21)23(29)28-13-11-24(12-14-28)16-20(17-26(2)18-24)19-9-6-5-7-10-19/h5-7,9-10,15,20H,4,8,11-14,16-18H2,1-3H3
• InChIKey: CYAUEUAPGKKTKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-9-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 2-methyl-9-(2-methyl-5-propylpyrazole-3-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecane
• 别名: 2-methyl-9-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-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): -0.11750388
• LogD (pH = 7.4): 1.2640228
• Log P: 3.2307944
• 摩尔折射率: 129.6333 cm^3
• 极化性: 45.18715 Å^3
• 极化表面积: 41.37 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: 2.54
• LOG S: -4.25
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4