7-[(3-methylphenyl)methyl]-2-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 485245
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c1(C(=O)N2CC3(CN(Cc4cc(ccc4)C)CCC3)CC2)cn(nc1)C(C)C
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C23H32N4O/c1-18(2)27-15-21(13-24-27)22(28)26-11-9-23(17-26)8-5-10-25(16-23)14-20-7-4-6-19(3)12-20/h4,6-7,12-13,15,18H,5,8-11,14,16-17H2,1-3H3
• InChIKey: IDNLAZILLZUVHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-methylphenyl)methyl]-2-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-(1-isopropylpyrazole-4-carbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 2-[(1-isopropyl-1H-pyrazol-4-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): 0.07237513
• LogD (pH = 7.4): 1.6793681
• Log P: 3.2581582
• 摩尔折射率: 125.436 cm^3
• 极化性: 43.421253 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 3.49
• LOG S: -5.0
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3