4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide

• ChemBase编号: 336473
• 分子式: C30H38N4O2
• 平均质量: 486.64832
• 单一同位素质量: 486.29947648
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCC2OC3(CCN(CC3)CCCc3ccccc3)CC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)NCC1CCC2(O1)CCN(CC2)CCCc1ccccc1
• InChI: InChI=1S/C30H38N4O2/c1-23-21-24(2)34(32-23)27-12-10-26(11-13-27)29(35)31-22-28-14-15-30(36-28)16-19-33(20-17-30)18-6-9-25-7-4-3-5-8-25/h3-5,7-8,10-13,21,28H,6,9,14-20,22H2,1-2H3,(H,31,35)
• InChIKey: JKAZHLSNNMRCAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-N-{[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide
• 别名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.3769045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.88145
• LogD (pH = 7.4): 2.087579
• Log P: 4.291179
• 摩尔折射率: 145.7 cm^3
• 极化性: 56.158035 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.18
• LOG S: -8.39
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8