3-methyl-7-[3-(2-methyl-1H-imidazol-1-yl)propyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 758975
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: C1(=O)N(CC2(O1)CN(CC2)CCCn1c(ncc1)C)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)CCCn1ccnc1C
• InChI: InChI=1S/C14H22N4O2/c1-12-15-5-9-18(12)7-3-6-17-8-4-14(11-17)10-16(2)13(19)20-14/h5,9H,3-4,6-8,10-11H2,1-2H3
• InChIKey: HSJXLCXVUOUHAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[3-(2-methyl-1H-imidazol-1-yl)propyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-[3-(2-methylimidazol-1-yl)propyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-[3-(2-methyl-1H-imidazol-1-yl)propyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• LogD (pH = 7.4): -1.8651425
• Log P: -0.15460351
• 摩尔折射率: 75.6358 cm^3
• 极化性: 29.235785 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.1123195

Provided by Chembridge

• Log P: 0.18
• LOG S: -1.69
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0