8-[(1-ethyl-1H-imidazol-5-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one

• ChemBase编号: 837879
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: N1(C(=O)CCC2(OCCC2)CC1)Cc1n(cnc1)CC
• Canonical SMILES: CCn1cncc1CN1CCC2(CCC1=O)CCCO2
• InChI: InChI=1S/C15H23N3O2/c1-2-17-12-16-10-13(17)11-18-8-7-15(5-3-9-20-15)6-4-14(18)19/h10,12H,2-9,11H2,1H3
• InChIKey: APSGPCFSKKYJQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1-ethyl-1H-imidazol-5-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC传统名: 8-[(3-ethylimidazol-4-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• 别名: 8-[(1-ethyl-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: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.32275248
• LogD (pH = 7.4): 0.12022661
• Log P: 0.15287249
• 摩尔折射率: 77.2545 cm^3
• 极化性: 29.61449 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.1
• LOG S: -2.62
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3