3-(2-phenoxyethyl)-8-(1-propyl-1H-pyrazole-5-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 638242
• 分子式: C22H28N4O4
• 平均质量: 412.48212
• 单一同位素质量: 412.2110554
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)CCOc3ccccc3)CC2)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1CCC2(CC1)OC(=O)N(C2)CCOc1ccccc1
• InChI: InChI=1S/C22H28N4O4/c1-2-12-26-19(8-11-23-26)20(27)24-13-9-22(10-14-24)17-25(21(28)30-22)15-16-29-18-6-4-3-5-7-18/h3-8,11H,2,9-10,12-17H2,1H3
• InChIKey: AZMJDBMXTKRBKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-phenoxyethyl)-8-(1-propyl-1H-pyrazole-5-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-(2-phenoxyethyl)-8-(2-propylpyrazole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(2-phenoxyethyl)-8-[(1-propyl-1H-pyrazol-5-yl)carbonyl]-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): 1.7677008
• LogD (pH = 7.4): 1.7677146
• Log P: 1.7677147
• 摩尔折射率: 122.802 cm^3
• 极化性: 42.75085 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.41
• LOG S: -3.41
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 7