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

• ChemBase编号: 359111
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)CC3OCCC3)CC2)ncoc1C
• Canonical SMILES: O=C1CC2(CN1CC1CCCO1)CCN(CC2)C(=O)c1ncoc1C
• InChI: InChI=1S/C18H25N3O4/c1-13-16(19-12-25-13)17(23)20-6-4-18(5-7-20)9-15(22)21(11-18)10-14-3-2-8-24-14/h12,14H,2-11H2,1H3
• InChIKey: YCFNSXHZFRJJNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-methyl-1,3-oxazole-4-carbonyl)-2-(oxolan-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(5-methyl-1,3-oxazole-4-carbonyl)-2-(oxolan-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(5-methyl-1,3-oxazol-4-yl)carbonyl]-2-(tetrahydro-2-furanylmethyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.34289542
• LogD (pH = 7.4): -0.34289503
• Log P: -0.34289503
• 摩尔折射率: 91.2327 cm^3
• 极化性: 34.665047 Å^3
• 极化表面积: 75.88 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: 5
• 质子供体: 0
• Log P: -1.22
• LOG S: -2.0
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 3