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

• ChemBase编号: 631969
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: C12(C(=O)N(C3CCCCC3)CCC2)CN(C(=O)CN2C(=O)OCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C1CCCCC1)CN1CCOC1=O
• InChI: InChI=1S/C19H29N3O4/c23-16(13-20-11-12-26-18(20)25)21-10-8-19(14-21)7-4-9-22(17(19)24)15-5-2-1-3-6-15/h15H,1-14H2
• InChIKey: OHGSWBFTXQJHRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclohexyl-2-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclohexyl-2-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclohexyl-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): 0.73440045
• LogD (pH = 7.4): 0.73440236
• Log P: 0.7344024
• 摩尔折射率: 95.2412 cm^3
• 极化性: 37.19606 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: 1.56
• LOG S: -3.18
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3