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

• ChemBase编号: 412518
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)CCCOC)CC2)cc(oc1C)C(C)C
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)C(=O)c1cc(oc1C)C(C)C
• InChI: InChI=1S/C21H32N2O4/c1-15(2)18-12-17(16(3)27-18)20(25)22-9-6-21(7-10-22)13-19(24)23(14-21)8-5-11-26-4/h12,15H,5-11,13-14H2,1-4H3
• InChIKey: VSAIUPWWZZIDKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropyl)-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-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(5-isopropyl-2-methyl-3-furoyl)-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1510601
• LogD (pH = 7.4): 1.1510606
• Log P: 1.1510606
• 摩尔折射率: 105.2082 cm^3
• 极化性: 39.815975 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.86
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 6