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

• ChemBase编号: 352979
• 分子式: C22H28N4O4
• 平均质量: 412.48212
• 单一同位素质量: 412.2110554
• SMILES: n1(C(C(=O)N2CCC3(OC(=O)N(C3)CCOc3ccccc3)CC2)C)ncc(c1)C
• Canonical SMILES: Cc1cnn(c1)C(C(=O)N1CCC2(CC1)OC(=O)N(C2)CCOc1ccccc1)C
• InChI: InChI=1S/C22H28N4O4/c1-17-14-23-26(15-17)18(2)20(27)24-10-8-22(9-11-24)16-25(21(28)30-22)12-13-29-19-6-4-3-5-7-19/h3-7,14-15,18H,8-13,16H2,1-2H3
• InChIKey: HXXZAXCYCLSOPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(4-methyl-1H-pyrazol-1-yl)propanoyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[2-(4-methylpyrazol-1-yl)propanoyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[2-(4-methyl-1H-pyrazol-1-yl)propanoyl]-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): 1.8708731
• LogD (pH = 7.4): 1.8709681
• Log P: 1.8709693
• 摩尔折射率: 122.0154 cm^3
• 极化性: 42.956936 Å^3
• 极化表面积: 76.9 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: 2.78
• LOG S: -4.58
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 6