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

• ChemBase编号: 369968
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CC2(CN(C(=O)CC2)C(C)C)CCC1
• Canonical SMILES: CC(N1CC2(CCCN(C2)Cc2cn(nc2c2ccccc2)C)CCC1=O)C
• InChI: InChI=1S/C23H32N4O/c1-18(2)27-17-23(12-10-21(27)28)11-7-13-26(16-23)15-20-14-25(3)24-22(20)19-8-5-4-6-9-19/h4-6,8-9,14,18H,7,10-13,15-17H2,1-3H3
• InChIKey: YGHZFWXPNUKKJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.041611977
• LogD (pH = 7.4): 1.6786752
• Log P: 3.189412
• 摩尔折射率: 124.4438 cm^3
• 极化性: 45.093086 Å^3
• 极化表面积: 41.37 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.38
• 极化表面积: 41.37 Å^2