2-(3-methylbut-2-en-1-yl)-8-[2-(trimethyl-1H-pyrazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 732536
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N1CCC2(CN(C(=O)C2)CC=C(C)C)CC1
• Canonical SMILES: CC(=CCN1CC2(CC1=O)CCN(CC2)C(=O)Cn1nc(c(c1C)C)C)C
• InChI: InChI=1S/C21H32N4O2/c1-15(2)6-9-24-14-21(12-19(24)26)7-10-23(11-8-21)20(27)13-25-18(5)16(3)17(4)22-25/h6H,7-14H2,1-5H3
• InChIKey: OHCUEKYXPKUCOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylbut-2-en-1-yl)-8-[2-(trimethyl-1H-pyrazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-(3-methylbut-2-en-1-yl)-8-[2-(trimethylpyrazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methyl-2-buten-1-yl)-8-[(3,4,5-trimethyl-1H-pyrazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.162824
• LogD (pH = 7.4): 1.165044
• Log P: 1.1650723
• 摩尔折射率: 119.1233 cm^3
• 极化性: 40.769787 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.55
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4