1-(benzyloxy)-8-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 746820
• 分子式: C26H27N3O4
• 平均质量: 445.51028
• 单一同位素质量: 445.20015636
• SMILES: c1(C(=O)N2CCC3(N(C(=O)CC3)OCc3ccccc3)CC2)c(noc1C)c1ccccc1
• Canonical SMILES: Cc1onc(c1C(=O)N1CCC2(CC1)CCC(=O)N2OCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H27N3O4/c1-19-23(24(27-33-19)21-10-6-3-7-11-21)25(31)28-16-14-26(15-17-28)13-12-22(30)29(26)32-18-20-8-4-2-5-9-20/h2-11H,12-18H2,1H3
• InChIKey: WGFRKHPDAYGPBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(benzyloxy)-8-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 1-(benzyloxy)-8-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1,8-diazaspiro[4.5]decan-2-one
• 别名: 1-(benzyloxy)-8-[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1484678
• LogD (pH = 7.4): 3.1484687
• Log P: 3.1484687
• 摩尔折射率: 124.7557 cm^3
• 极化性: 48.473335 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.32
• LOG S: -3.58
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5