8-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 495921
• 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)N(C3)C)CC2)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N1CCC2(CC1)OC(=O)N(C2)C
• InChI: InChI=1S/C19H22N4O4/c1-21-13-19(27-18(21)25)7-9-22(10-8-19)17(24)14-11-20-23(12-14)15-5-3-4-6-16(15)26-2/h3-6,11-12H,7-10,13H2,1-2H3
• InChIKey: NOJXRUPYAOPHBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8246158
• LogD (pH = 7.4): 0.8246208
• Log P: 0.82462084
• 摩尔折射率: 99.0212 cm^3
• 极化性: 37.97975 Å^3
• 极化表面积: 76.9 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: 0
• Log P: 1.35
• LOG S: -3.05
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 3