3-methyl-7-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 417520
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: C1(=O)N(CC2(O1)CN(Cc1n[nH]c(c1)CC(C)C)CCC2)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CCCC2(C1)OC(=O)N(C2)C)C
• InChI: InChI=1S/C16H26N4O2/c1-12(2)7-13-8-14(18-17-13)9-20-6-4-5-16(11-20)10-19(3)15(21)22-16/h8,12H,4-7,9-11H2,1-3H3,(H,17,18)
• InChIKey: PHRLNEOTTVMPCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-7-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 14.354631
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.0061966004
• LogD (pH = 7.4): 1.5677692
• Log P: 1.8366083
• 摩尔折射率: 85.6349 cm^3
• 极化性: 32.976147 Å^3
• 极化表面积: 61.46 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: 1
• Log P: 1.85
• LOG S: -2.01
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4