2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[(2-oxo-1,3-oxazolidin-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 594025
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: c1(CN2C(=O)CC3(C2)CCN(CC2OC(=O)NC2)CC3)c(onc1C)C
• Canonical SMILES: O=C1NCC(O1)CN1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C
• InChI: InChI=1S/C18H26N4O4/c1-12-15(13(2)26-20-12)10-22-11-18(7-16(22)23)3-5-21(6-4-18)9-14-8-19-17(24)25-14/h14H,3-11H2,1-2H3,(H,19,24)
• InChIKey: PSWXUAHTCARCNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[(2-oxo-1,3-oxazolidin-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[(2-oxo-1,3-oxazolidin-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[(3,5-dimethyl-4-isoxazolyl)methyl]-8-[(2-oxo-1,3-oxazolidin-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.099688
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3165193
• LogD (pH = 7.4): -1.5697601
• Log P: -0.4205098
• 摩尔折射率: 95.0634 cm^3
• 极化性: 36.315033 Å^3

Provided by Chembridge

• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: 0.37
• LOG S: -2.16