8-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one

• ChemBase编号: 756796
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: N1(C(=O)CCC2(OCCC2)CC1)Cc1n(cnc1)CCOC
• Canonical SMILES: COCCn1cncc1CN1CCC2(CCC1=O)CCCO2
• InChI: InChI=1S/C16H25N3O3/c1-21-10-8-19-13-17-11-14(19)12-18-7-6-16(4-2-9-22-16)5-3-15(18)20/h11,13H,2-10,12H2,1H3
• InChIKey: PDLUGTDKFNKZOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC传统名: 8-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one
• 别名: 8-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.72241664
• LogD (pH = 7.4): -0.28220496
• Log P: -0.25091097
• 摩尔折射率: 83.5494 cm^3
• 极化性: 32.167034 Å^3
• 极化表面积: 56.59 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: -0.63
• LOG S: -2.21
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5