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

• ChemBase编号: 827028
• 分子式: C16H25N3O4
• 平均质量: 323.3874
• 单一同位素质量: 323.1845063
• SMILES: C12(C(=O)N(C(C)C)CCC2)CN(C(=O)CN2C(=O)OCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C(C)C)CN1CCOC1=O
• InChI: InChI=1S/C16H25N3O4/c1-12(2)19-6-3-4-16(14(19)21)5-7-18(11-16)13(20)10-17-8-9-23-15(17)22/h12H,3-11H2,1-2H3
• InChIKey: MMPGVHVKEGESKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-isopropyl-2-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-isopropyl-2-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 18.37784
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.29148567
• LogD (pH = 7.4): -0.29148516
• Log P: -0.29148516
• 摩尔折射率: 83.3944 cm^3
• 极化性: 32.420757 Å^3
• 极化表面积: 70.16 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: 4
• 质子供体: 0
• Log P: 0.38
• LOG S: -1.88
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3