N-{[8-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}cyclohexanecarboxamide

• ChemBase编号: 367735
• 分子式: C24H38N4O3
• 平均质量: 430.58352
• 单一同位素质量: 430.2943911
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCC2(OC(CNC(=O)C3CCCCC3)CC2)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCC2(CC1)CCC(O2)CNC(=O)C1CCCCC1)C
• InChI: InChI=1S/C24H38N4O3/c1-3-7-19-16-21(27(2)26-19)23(30)28-14-12-24(13-15-28)11-10-20(31-24)17-25-22(29)18-8-5-4-6-9-18/h16,18,20H,3-15,17H2,1-2H3,(H,25,29)
• InChIKey: YKRMQYSRDCZAPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[8-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}cyclohexanecarboxamide
• IUPAC传统名: N-{[8-(2-methyl-5-propylpyrazole-3-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}cyclohexanecarboxamide
• 别名: N-({8-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)cyclohexanecarboxamide

理论计算性质

Provided by Chembridge

• Log P: 2.19
• LOG S: -6.93
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 131.7022 cm^3
• 极化性: 46.38127 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.432299
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3813689
• LogD (pH = 7.4): 2.3814573
• Log P: 2.3814585