2-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 363777
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(nn(c(c1)C)C)C(=O)N1CC2(CN(Cc3cc(ccc3)C)CCC2)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)c1cc(n(n1)C)C
• InChI: InChI=1S/C22H30N4O/c1-17-6-4-7-19(12-17)14-25-10-5-8-22(15-25)9-11-26(16-22)21(27)20-13-18(2)24(3)23-20/h4,6-7,12-13H,5,8-11,14-16H2,1-3H3
• InChIKey: SWBSCAQWAJEMFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-(1,5-dimethylpyrazole-3-carbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 2-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-7-(3-methylbenzyl)-2,7-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): -0.10698205
• LogD (pH = 7.4): 1.507286
• Log P: 3.0701869
• 摩尔折射率: 121.0463 cm^3
• 极化性: 41.502964 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: 4
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.61
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3