8-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 651894
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)Cn1nccc1C)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)Cn1nccc1C)C
• InChI: InChI=1S/C18H28N4O3/c1-4-5-14(2)21-13-18(25-17(21)24)7-10-20(11-8-18)16(23)12-22-15(3)6-9-19-22/h6,9,14H,4-5,7-8,10-13H2,1-3H3
• InChIKey: YFHAYDDYNWRHNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[2-(5-methylpyrazol-1-yl)acetyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(1-methylbutyl)-8-[(5-methyl-1H-pyrazol-1-yl)acetyl]-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): 1.0844467
• LogD (pH = 7.4): 1.0847653
• Log P: 1.0847695
• 摩尔折射率: 105.3702 cm^3
• 极化性: 36.371777 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.84
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5