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

• ChemBase编号: 375946
• 分子式: C22H36N4O3
• 平均质量: 404.54624
• 单一同位素质量: 404.27874103
• SMILES: n1(nc(cc1C)C)C(C(=O)NCC1OC2(CCN(C(=O)CC(C)C)CC2)CC1)C
• Canonical SMILES: CC(CC(=O)N1CCC2(CC1)CCC(O2)CNC(=O)C(n1nc(cc1C)C)C)C
• InChI: InChI=1S/C22H36N4O3/c1-15(2)12-20(27)25-10-8-22(9-11-25)7-6-19(29-22)14-23-21(28)18(5)26-17(4)13-16(3)24-26/h13,15,18-19H,6-12,14H2,1-5H3,(H,23,28)
• InChIKey: OPCHUPQWBSUUTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.115674
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2213445
• LogD (pH = 7.4): 1.2236705
• Log P: 1.2237002
• 摩尔折射率: 123.6431 cm^3
• 极化性: 43.635857 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.41
• LOG S: -5.83
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5