8-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 679574
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(c(n(nc1C)CC)C)CN1CCC2(NC(=O)C(C2)c2ccccc2)CC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCC2(CC1)CC(C(=O)N2)c1ccccc1)C
• InChI: InChI=1S/C22H30N4O/c1-4-26-17(3)20(16(2)24-26)15-25-12-10-22(11-13-25)14-19(21(27)23-22)18-8-6-5-7-9-18/h5-9,19H,4,10-15H2,1-3H3,(H,23,27)
• InChIKey: VTUBGAUMWACMNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 14.154941
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.923419
• LogD (pH = 7.4): 0.83940035
• Log P: 1.8878285
• 摩尔折射率: 120.2739 cm^3
• 极化性: 41.70596 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 1.65
• LOG S: -3.28
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4