2-(5-methyl-1H-pyrazole-3-carbonyl)-7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 593661
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: c1(n[nH]c(c1)C)C(=O)N1CC2(C(=O)N(Cc3ccc(cc3)C(C)C)CCC2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1n[nH]c(c1)C)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C23H30N4O2/c1-16(2)19-7-5-18(6-8-19)14-26-11-4-9-23(22(26)29)10-12-27(15-23)21(28)20-13-17(3)24-25-20/h5-8,13,16H,4,9-12,14-15H2,1-3H3,(H,24,25)
• InChIKey: AWXACFRQSSSILL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1H-pyrazole-3-carbonyl)-7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(4-isopropylphenyl)methyl]-2-(5-methyl-1H-pyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(4-isopropylbenzyl)-2-[(5-methyl-1H-pyrazol-3-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 10.90068
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.082218
• LogD (pH = 7.4): 3.0820913
• Log P: 3.082225
• 摩尔折射率: 114.8112 cm^3
• 极化性: 43.106434 Å^3
• 极化表面积: 69.3 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: 2.78
• LOG S: -5.84
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3