7-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 533314
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)c1oc(cc1)Cn1cncc1)CCC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)C(=O)c1ccc(o1)Cn1cncc1
• InChI: InChI=1S/C17H20N4O4/c1-19-10-17(25-16(19)23)5-2-7-21(11-17)15(22)14-4-3-13(24-14)9-20-8-6-18-12-20/h3-4,6,8,12H,2,5,7,9-11H2,1H3
• InChIKey: YPBSIHIUZZAZLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-3-methyl-1-oxa-3,7-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): -0.3623724
• LogD (pH = 7.4): 0.10221249
• Log P: 0.16380347
• 摩尔折射率: 88.708 cm^3
• 极化性: 33.495594 Å^3
• 极化表面积: 80.81 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: 5
• 质子供体: 0
• Log P: -0.27
• LOG S: -2.79
• 极化表面积: 80.81 Å^2
• 可自由旋转的化学键: 3