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

• ChemBase编号: 781174
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(C(=O)CN2C(=O)OCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CCC1)CN1CCOC1=O
• InChI: InChI=1S/C18H27N3O4/c22-15(12-20-9-10-25-17(20)24)21-8-6-18(13-21)5-2-7-19(16(18)23)11-14-3-1-4-14/h14H,1-13H2
• InChIKey: MFEKROFNSFABPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-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): 0.1602765
• LogD (pH = 7.4): 0.16027778
• Log P: 0.1602778
• 摩尔折射率: 90.77 cm^3
• 极化性: 35.365807 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.96
• LOG S: -2.57
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4