3-(2-ethylbutyl)-8-[(1-methyl-1H-imidazol-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 625596
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1n(ccn1)C)CC2)CC(CC)CC
• Canonical SMILES: CCC(CN1CC2(OC1=O)CCN(CC2)Cc1nccn1C)CC
• InChI: InChI=1S/C18H30N4O2/c1-4-15(5-2)12-22-14-18(24-17(22)23)6-9-21(10-7-18)13-16-19-8-11-20(16)3/h8,11,15H,4-7,9-10,12-14H2,1-3H3
• InChIKey: USUBLALBSUYOID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethylbutyl)-8-[(1-methyl-1H-imidazol-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-(2-ethylbutyl)-8-[(1-methylimidazol-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(2-ethylbutyl)-8-[(1-methyl-1H-imidazol-2-yl)methyl]-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): 0.52282035
• LogD (pH = 7.4): 1.7279068
• Log P: 1.851691
• 摩尔折射率: 93.9919 cm^3
• 极化性: 36.658043 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.05
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6