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

• ChemBase编号: 347802
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: n1(nccc1)c1cc(C(=O)NCC2OC3(CCN(C(=O)CC(C)C)CC3)CC2)ccc1
• Canonical SMILES: CC(CC(=O)N1CCC2(CC1)CCC(O2)CNC(=O)c1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C24H32N4O3/c1-18(2)15-22(29)27-13-9-24(10-14-27)8-7-21(31-24)17-25-23(30)19-5-3-6-20(16-19)28-12-4-11-26-28/h3-6,11-12,16,18,21H,7-10,13-15,17H2,1-2H3,(H,25,30)
• InChIKey: IBKRTOYHGXNDRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.138656
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.161505
• LogD (pH = 7.4): 2.1615617
• Log P: 2.1615624
• 摩尔折射率: 120.0379 cm^3
• 极化性: 46.46427 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: 2.19
• LOG S: -6.82
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5