8-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 768600
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(C(=O)N2CCC3(OC(=O)NC3)CCC2)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N1CCCC2(CC1)CNC(=O)O2
• InChI: InChI=1S/C19H22N4O4/c1-26-16-6-3-2-5-15(16)23-12-14(11-21-23)17(24)22-9-4-7-19(8-10-22)13-20-18(25)27-19/h2-3,5-6,11-12H,4,7-10,13H2,1H3,(H,20,25)
• InChIKey: XWSHWCVNWXHBCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 12.663905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1183023
• LogD (pH = 7.4): 1.1183053
• Log P: 1.1183075
• 摩尔折射率: 98.7691 cm^3
• 极化性: 37.97975 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.19
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 3