7-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 674908
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)c1oc(cc1)Cn1cncc1)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)C(=O)c1ccc(o1)Cn1cncc1
• InChI: InChI=1S/C16H18N4O4/c1-18-9-16(24-15(18)22)4-6-20(10-16)14(21)13-3-2-12(23-13)8-19-7-5-17-11-19/h2-3,5,7,11H,4,6,8-10H2,1H3
• InChIKey: SWRJWUXYZOBDEL-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[4.4]nonan-2-one
• IUPAC传统名: 7-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.87973505
• LogD (pH = 7.4): -0.4151502
• Log P: -0.3535592
• 摩尔折射率: 84.0634 cm^3
• 极化性: 31.670744 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: -0.84
• LOG S: -2.2
• 极化表面积: 80.81 Å^2
• 可自由旋转的化学键: 3