3-methyl-8-[4-(1H-pyrazol-1-yl)butan-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 731096
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: C1(=O)N(CC2(O1)CCN(CC2)C(CCn1nccc1)C)C
• Canonical SMILES: CC(N1CCC2(CC1)OC(=O)N(C2)C)CCn1cccn1
• InChI: InChI=1S/C15H24N4O2/c1-13(4-9-19-8-3-7-16-19)18-10-5-15(6-11-18)12-17(2)14(20)21-15/h3,7-8,13H,4-6,9-12H2,1-2H3
• InChIKey: IFLHBQYUOGELKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-[4-(1H-pyrazol-1-yl)butan-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-[4-(pyrazol-1-yl)butan-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-8-[1-methyl-3-(1H-pyrazol-1-yl)propyl]-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): -2.7879915
• LogD (pH = 7.4): -1.3310157
• Log P: 0.52152056
• 摩尔折射率: 91.5312 cm^3
• 极化性: 31.141228 Å^3
• 极化表面积: 50.6 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: 1.39
• LOG S: -1.51
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4