2-methyl-8-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 843399
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)C)CC2)cc(oc1C)C(C)C
• Canonical SMILES: O=C1CC2(CN1C)CCN(CC2)C(=O)c1cc(oc1C)C(C)C
• InChI: InChI=1S/C18H26N2O3/c1-12(2)15-9-14(13(3)23-15)17(22)20-7-5-18(6-8-20)10-16(21)19(4)11-18/h9,12H,5-8,10-11H2,1-4H3
• InChIKey: SNDHQZAZVGGRBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(5-isopropyl-2-methylfuran-3-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(5-isopropyl-2-methyl-3-furoyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1380761
• LogD (pH = 7.4): 1.1380763
• Log P: 1.1380763
• 摩尔折射率: 89.2993 cm^3
• 极化性: 33.592606 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.24
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 2