8-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 790108
• 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)C(CCC)C)CC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1cn(nc1C)CCC)C
• InChI: InChI=1S/C20H32N4O3/c1-5-7-15(3)24-14-20(27-19(24)26)8-11-22(12-9-20)18(25)17-13-23(10-6-2)21-16(17)4/h13,15H,5-12,14H2,1-4H3
• InChIKey: WRHBCVSAAHJNSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(3-methyl-1-propylpyrazole-4-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(1-methylbutyl)-8-[(3-methyl-1-propyl-1H-pyrazol-4-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): 2.0753744
• LogD (pH = 7.4): 2.0755064
• Log P: 2.075508
• 摩尔折射率: 115.2562 cm^3
• 极化性: 39.75655 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: 2.51
• LOG S: -4.09
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6