2-(4-methyl-1H-pyrazol-1-yl)-1-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}ethan-1-one

• ChemBase编号: 657964
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: n1(ncc(c1)C)CC(=O)N1CCC2(CC(CN(C2)C)c2ccccc2)CC1
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)C(=O)Cn1ncc(c1)C)c1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-18-13-23-26(14-18)16-21(27)25-10-8-22(9-11-25)12-20(15-24(2)17-22)19-6-4-3-5-7-19/h3-7,13-14,20H,8-12,15-17H2,1-2H3
• InChIKey: FWUWFSVCTKGWAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1H-pyrazol-1-yl)-1-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}ethan-1-one
• IUPAC传统名: 1-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-(4-methylpyrazol-1-yl)ethanone
• 别名: 2-methyl-9-[(4-methyl-1H-pyrazol-1-yl)acetyl]-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): -0.98017126
• LogD (pH = 7.4): 0.40136853
• Log P: 2.3681405
• 摩尔折射率: 119.806 cm^3
• 极化性: 41.796238 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: 3.12
• LOG S: -4.54
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3