2-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-oxo-N-phenylacetamide

• ChemBase编号: 472533
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(C(=O)C(=O)Nc2ccccc2)CC1
• Canonical SMILES: O=C(C(=O)N1CCC2(C1)CCCN(C2=O)CC1CCC1)Nc1ccccc1
• InChI: InChI=1S/C21H27N3O3/c25-18(22-17-8-2-1-3-9-17)19(26)24-13-11-21(15-24)10-5-12-23(20(21)27)14-16-6-4-7-16/h1-3,8-9,16H,4-7,10-15H2,(H,22,25)
• InChIKey: UKELREAUXMLFCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-oxo-N-phenylacetamide
• IUPAC传统名: 2-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-oxo-N-phenylacetamide
• 别名: 2-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]-2-oxo-N-phenylacetamide

理论计算性质

JChem

• Acid pKa: 11.264684
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9880128
• LogD (pH = 7.4): 1.9879584
• Log P: 1.9880148
• 摩尔折射率: 103.4874 cm^3
• 极化性: 39.392464 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.36
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4