7-(oxan-4-yl)-2-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 427150
• 分子式: C18H27N3O5
• 平均质量: 365.42408
• 单一同位素质量: 365.19507098
• SMILES: C12(C(=O)N(C3CCOCC3)CCC2)CN(C(=O)CN2C(=O)OCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C1CCOCC1)CN1CCOC1=O
• InChI: InChI=1S/C18H27N3O5/c22-15(12-19-8-11-26-17(19)24)20-7-5-18(13-20)4-1-6-21(16(18)23)14-2-9-25-10-3-14/h14H,1-13H2
• InChIKey: PUBIONPTEGUTHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(oxan-4-yl)-2-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(oxan-4-yl)-2-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-7-(tetrahydro-2H-pyran-4-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 18.37784
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.103684
• LogD (pH = 7.4): -1.103682
• Log P: -1.103682
• 摩尔折射率: 92.7025 cm^3
• 极化性: 36.102932 Å^3
• 极化表面积: 79.39 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: -0.34
• LOG S: -2.88
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 3