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

• ChemBase编号: 789279
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)CC(CC)CC)CC2)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1CCC2(CC1)CN(C(=O)O2)CC(CC)CC
• InChI: InChI=1S/C20H32N4O3/c1-4-11-24-17(7-10-21-24)18(25)22-12-8-20(9-13-22)15-23(19(26)27-20)14-16(5-2)6-3/h7,10,16H,4-6,8-9,11-15H2,1-3H3
• InChIKey: CBFBYIKNJBMYGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethylbutyl)-8-(1-propyl-1H-pyrazole-5-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-(2-ethylbutyl)-8-(2-propylpyrazole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(2-ethylbutyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2570918
• LogD (pH = 7.4): 2.2571056
• Log P: 2.2571056
• 摩尔折射率: 115.196 cm^3
• 极化性: 39.835995 Å^3
• 极化表面积: 67.67 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: 4
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.62
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7