8-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane

• ChemBase编号: 454609
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(C(=O)N2CCC3(N(CC(C3)c3ccccc3)C)CC2)c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)C(=O)N1CCC2(CC1)CC(CN2C)c1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-4-26-17(2)20(15-23-26)21(27)25-12-10-22(11-13-25)14-19(16-24(22)3)18-8-6-5-7-9-18/h5-9,15,19H,4,10-14,16H2,1-3H3
• InChIKey: AKLOHORLLSKFRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 8-(1-ethyl-5-methylpyrazole-4-carbonyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane
• 别名: 8-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)carbonyl]-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3119988
• LogD (pH = 7.4): -0.16730452
• Log P: 2.1106167
• 摩尔折射率: 121.1798 cm^3
• 极化性: 41.501015 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: 2.19
• LOG S: -3.74
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3