3-methyl-7-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 856022
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCCC2(C1)OC(=O)N(C2)C)C)C
• InChI: InChI=1S/C17H26N4O3/c1-12(2)8-13-9-14(20(4)18-13)15(22)21-7-5-6-17(11-21)10-19(3)16(23)24-17/h9,12H,5-8,10-11H2,1-4H3
• InChIKey: ZGNLRNGCFWFSLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-7-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-3-methyl-1-oxa-3,7-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): 1.2651471
• LogD (pH = 7.4): 1.2652304
• Log P: 1.2652315
• 摩尔折射率: 101.1244 cm^3
• 极化性: 34.258034 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.13
• LOG S: -3.06
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3