2-(2-hydroxyethyl)-8-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 611231
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(cn(nc1C)c1ccccc1)CN1CC2(CN(C(=O)CC2)CCO)CCC1
• Canonical SMILES: OCCN1CC2(CCCN(C2)Cc2cn(nc2C)c2ccccc2)CCC1=O
• InChI: InChI=1S/C22H30N4O2/c1-18-19(15-26(23-18)20-6-3-2-4-7-20)14-24-11-5-9-22(16-24)10-8-21(28)25(17-22)12-13-27/h2-4,6-7,15,27H,5,8-14,16-17H2,1H3
• InChIKey: MURNRHPBQMSPFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-8-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-8-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-8-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3679919
• LogD (pH = 7.4): 0.38820142
• Log P: 1.48218
• 摩尔折射率: 110.8543 cm^3
• 极化性: 43.159966 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.53
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5