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

• ChemBase编号: 693941
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1n(ccn1)CC)CC2)CCc1ccccc1
• Canonical SMILES: CCn1ccnc1CN1CCC2(CC1)OC(=O)N(C2)CCc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-2-24-15-11-22-19(24)16-23-13-9-21(10-14-23)17-25(20(26)27-21)12-8-18-6-4-3-5-7-18/h3-7,11,15H,2,8-10,12-14,16-17H2,1H3
• InChIKey: RWDDPTASGIPGDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(1-ethylimidazol-2-yl)methyl]-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-(2-phenylethyl)-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): 0.71713454
• LogD (pH = 7.4): 1.9545588
• Log P: 2.0881927
• 摩尔折射率: 105.1619 cm^3
• 极化性: 40.721485 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: 3.08
• LOG S: -3.51
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6