2-oxo-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-oxaspiro[4.4]nonane-4-carboxamide

• ChemBase编号: 408122
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: c12n(nc(c1)CNC(=O)C1C3(OC(=O)C1)CCCC3)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)C1CC(=O)OC21CCCC2
• InChI: InChI=1S/C20H30N4O3/c1-2-8-23-9-5-10-24-16(14-23)11-15(22-24)13-21-19(26)17-12-18(25)27-20(17)6-3-4-7-20/h11,17H,2-10,12-14H2,1H3,(H,21,26)
• InChIKey: WTAMOHMQDHKTDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-oxaspiro[4.4]nonane-4-carboxamide
• IUPAC传统名: 2-oxo-N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-oxaspiro[4.4]nonane-4-carboxamide
• 别名: 2-oxo-N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-1-oxaspiro[4.4]nonane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.030013
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8457401
• LogD (pH = 7.4): -0.108173974
• Log P: 1.0863754
• 摩尔折射率: 112.9987 cm^3
• 极化性: 39.695007 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.09
• LOG S: -3.32
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5