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

• ChemBase编号: 772947
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(CC(=O)N(c2ccccc2)C)CC1
• Canonical SMILES: O=C(N(c1ccccc1)C)CN1CCC2(C1)CCCN(C2=O)CC1CCC1
• InChI: InChI=1S/C22H31N3O2/c1-23(19-9-3-2-4-10-19)20(26)16-24-14-12-22(17-24)11-6-13-25(21(22)27)15-18-7-5-8-18/h2-4,9-10,18H,5-8,11-17H2,1H3
• InChIKey: REJDLXOBGAWDEM-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]-N-methyl-N-phenylacetamide
• IUPAC传统名: 2-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-N-methyl-N-phenylacetamide
• 别名: 2-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]-N-methyl-N-phenylacetamide

理论计算性质

JChem

• Acid pKa: 17.575907
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.45580643
• LogD (pH = 7.4): 1.3178062
• Log P: 2.1435757
• 摩尔折射率: 106.6218 cm^3
• 极化性: 41.537907 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.47
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5