2-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 544604
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: c1(C(=O)N2CC3(C(=O)N(C(C)C)CCC3)CC2)cc(oc1C)C(C)C
• Canonical SMILES: CC(c1cc(c(o1)C)C(=O)N1CCC2(C1)CCCN(C2=O)C(C)C)C
• InChI: InChI=1S/C20H30N2O3/c1-13(2)17-11-16(15(5)25-17)18(23)21-10-8-20(12-21)7-6-9-22(14(3)4)19(20)24/h11,13-14H,6-10,12H2,1-5H3
• InChIKey: WXFCHTNZEZFBEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-isopropyl-2-(5-isopropyl-2-methylfuran-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-isopropyl-2-(5-isopropyl-2-methyl-3-furoyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.423393
• LogD (pH = 7.4): 2.4233937
• Log P: 2.4233937
• 摩尔折射率: 98.5185 cm^3
• 极化性: 37.26491 Å^3
• 极化表面积: 53.76 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: 3
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.27
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3