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

• ChemBase编号: 767651
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCC2(OC(=O)N(C2)C(CCC)C)CC1
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1cc(nn1C)CCC)C
• InChI: InChI=1S/C20H32N4O3/c1-5-7-15(3)24-14-20(27-19(24)26)9-11-23(12-10-20)18(25)17-13-16(8-6-2)21-22(17)4/h13,15H,5-12,14H2,1-4H3
• InChIKey: CCYISDWATRYBGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(2-methyl-5-propylpyrazole-3-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(1-methylbutyl)-8-[(1-methyl-3-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): 2.261194
• LogD (pH = 7.4): 2.2612824
• Log P: 2.2612834
• 摩尔折射率: 115.089 cm^3
• 极化性: 39.757763 Å^3
• 极化表面积: 67.67 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: 4
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.56
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6