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

• ChemBase编号: 863716
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(nn(cc1)C)C(=O)N1CCC2(OC(=O)N(C2)C(CCC)C)CC1
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1ccn(n1)C)C
• InChI: InChI=1S/C17H26N4O3/c1-4-5-13(2)21-12-17(24-16(21)23)7-10-20(11-8-17)15(22)14-6-9-19(3)18-14/h6,9,13H,4-5,7-8,10-12H2,1-3H3
• InChIKey: SYDSTVIBKVRLLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-methyl-1H-pyrazole-3-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(1-methylpyrazole-3-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(1-methylbutyl)-8-[(1-methyl-1H-pyrazol-3-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): 1.4506567
• LogD (pH = 7.4): 1.450658
• Log P: 1.4506581
• 摩尔折射率: 101.0201 cm^3
• 极化性: 34.33797 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.37
• LOG S: -1.96
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4