N-[(8-{[2-(furan-2-yl)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-2-methylpropanamide

• ChemBase编号: 324188
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: c1(c2c(CN3CCC4(OC(CNC(=O)C(C)C)CC4)CC3)cccc2)occc1
• Canonical SMILES: O=C(C(C)C)NCC1CCC2(O1)CCN(CC2)Cc1ccccc1c1ccco1
• InChI: InChI=1S/C24H32N2O3/c1-18(2)23(27)25-16-20-9-10-24(29-20)11-13-26(14-12-24)17-19-6-3-4-7-21(19)22-8-5-15-28-22/h3-8,15,18,20H,9-14,16-17H2,1-2H3,(H,25,27)
• InChIKey: VZYYNKLRNVPGRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-{[2-(furan-2-yl)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-2-methylpropanamide
• IUPAC传统名: N-[(8-{[2-(furan-2-yl)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-2-methylpropanamide
• 别名: N-({8-[2-(2-furyl)benzyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.858903
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4350161
• LogD (pH = 7.4): 2.1985605
• Log P: 3.2380188
• 摩尔折射率: 114.2991 cm^3
• 极化性: 45.905815 Å^3
• 极化表面积: 54.71 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: 1
• Log P: 3.38
• LOG S: -4.91
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5