8-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-3-hexyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 606531
• 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)CCCCCC)CC2)c(n(nc1)CC)C
• Canonical SMILES: CCCCCCN1CC2(OC1=O)CCN(CC2)C(=O)c1cnn(c1C)CC
• InChI: InChI=1S/C20H32N4O3/c1-4-6-7-8-11-23-15-20(27-19(23)26)9-12-22(13-10-20)18(25)17-14-21-24(5-2)16(17)3/h14H,4-13,15H2,1-3H3
• InChIKey: FACOVNOFSQCTBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-3-hexyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(1-ethyl-5-methylpyrazole-4-carbonyl)-3-hexyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)carbonyl]-3-hexyl-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): 2.0936952
• LogD (pH = 7.4): 2.0937388
• Log P: 2.0937393
• 摩尔折射率: 116.0736 cm^3
• 极化性: 39.758152 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: 2.69
• LOG S: -4.24
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7