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

• ChemBase编号: 610486
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c1(C(=O)N2CCC3(CC(CN(C3)C)c3ccccc3)CC2)c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)C(=O)N1CCC2(CC1)CN(C)CC(C2)c1ccccc1
• InChI: InChI=1S/C23H32N4O/c1-4-27-18(2)21(15-24-27)22(28)26-12-10-23(11-13-26)14-20(16-25(3)17-23)19-8-6-5-7-9-19/h5-9,15,20H,4,10-14,16-17H2,1-3H3
• InChIKey: MKXABWNTMQJYBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 9-(1-ethyl-5-methylpyrazole-4-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane
• 别名: 9-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)carbonyl]-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): -0.75756514
• LogD (pH = 7.4): 0.62391686
• Log P: 2.590688
• 摩尔折射率: 125.8347 cm^3
• 极化性: 43.344173 Å^3
• 极化表面积: 41.37 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: 2.63
• LOG S: -4.22
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3