8-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 646797
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(c(n(nc1)C)C)CN1CCC2(OC(=O)N(C2)CCOc2ccccc2)CC1
• Canonical SMILES: O=C1OC2(CN1CCOc1ccccc1)CCN(CC2)Cc1cnn(c1C)C
• InChI: InChI=1S/C21H28N4O3/c1-17-18(14-22-23(17)2)15-24-10-8-21(9-11-24)16-25(20(26)28-21)12-13-27-19-6-4-3-5-7-19/h3-7,14H,8-13,15-16H2,1-2H3
• InChIKey: KWHNCPRUCGMIBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2-phenoxyethyl)-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): -0.72618186
• LogD (pH = 7.4): 1.0444887
• Log P: 1.8113489
• 摩尔折射率: 118.4725 cm^3
• 极化性: 41.32244 Å^3
• 极化表面积: 59.83 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: 0
• Log P: 2.32
• LOG S: -2.98
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 6