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

• ChemBase编号: 480559
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)CCCCCC)CC2)n(ncc1)C
• Canonical SMILES: CCCCCCN1CC2(OC1=O)CCN(CC2)C(=O)c1ccnn1C
• InChI: InChI=1S/C18H28N4O3/c1-3-4-5-6-11-22-14-18(25-17(22)24)8-12-21(13-9-18)16(23)15-7-10-19-20(15)2/h7,10H,3-6,8-9,11-14H2,1-2H3
• InChIKey: BKRYZVSHCKJJMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hexyl-8-(1-methyl-1H-pyrazole-5-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-hexyl-8-(2-methylpyrazole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-hexyl-8-[(1-methyl-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): 1.4573562
• LogD (pH = 7.4): 1.457371
• Log P: 1.4573711
• 摩尔折射率: 106.0528 cm^3
• 极化性: 36.167942 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: 1.08
• LOG S: -2.66
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6