2-(3-methyl-1H-pyrazole-4-carbonyl)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 427529
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCc4ccccc4)CCC3)CC2)c(n[nH]c1)C
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1c[nH]nc1C)CCc1ccccc1
• InChI: InChI=1S/C21H26N4O2/c1-16-18(14-22-23-16)19(26)25-13-10-21(15-25)9-5-11-24(20(21)27)12-8-17-6-3-2-4-7-17/h2-4,6-7,14H,5,8-13,15H2,1H3,(H,22,23)
• InChIKey: RNCPVKPTRNNNIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1H-pyrazole-4-carbonyl)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(3-methyl-1H-pyrazole-4-carbonyl)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(3-methyl-1H-pyrazol-4-yl)carbonyl]-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 11.728871
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6716338
• LogD (pH = 7.4): 1.671813
• Log P: 1.6718358
• 摩尔折射率: 105.1892 cm^3
• 极化性: 39.5024 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: 1.71
• LOG S: -4.13
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4