8-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 619299
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1(ncc(c1)CN1CCC2(OC(=O)N(C2)C)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN1CCC2(CC1)OC(=O)N(C2)C
• InChI: InChI=1S/C19H24N4O3/c1-21-14-19(26-18(21)24)7-9-22(10-8-19)12-15-11-20-23(13-15)16-5-3-4-6-17(16)25-2/h3-6,11,13H,7-10,12,14H2,1-2H3
• InChIKey: DMTYQBXYPVJZPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-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): -0.81455284
• LogD (pH = 7.4): 0.91755205
• Log P: 1.4680252
• 摩尔折射率: 98.6921 cm^3
• 极化性: 38.470238 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.71
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 4