3-ethyl-8-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 676110
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1oc(cc1)Cn1cncc1)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)c1ccc(o1)Cn1cncc1
• InChI: InChI=1S/C18H22N4O4/c1-2-21-12-18(26-17(21)24)5-8-22(9-6-18)16(23)15-4-3-14(25-15)11-20-10-7-19-13-20/h3-4,7,10,13H,2,5-6,8-9,11-12H2,1H3
• InChIKey: QFKVELZAISBSHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-ethyl-8-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-ethyl-8-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-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): -0.4629674
• LogD (pH = 7.4): 0.0016175131
• Log P: 0.0632085
• 摩尔折射率: 93.6774 cm^3
• 极化性: 35.322327 Å^3
• 极化表面积: 80.81 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: 5
• 质子供体: 0
• Log P: 0.42
• LOG S: -2.17
• 极化表面积: 80.81 Å^2
• 可自由旋转的化学键: 4