N-(2-methylphenyl)-7-(oxan-4-yl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 340091
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: C12(C(=O)N(C3CCOCC3)CCC2)CN(C(=O)Nc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C1CCOCC1)Nc1ccccc1C
• InChI: InChI=1S/C21H29N3O3/c1-16-5-2-3-6-18(16)22-20(26)23-12-10-21(15-23)9-4-11-24(19(21)25)17-7-13-27-14-8-17/h2-3,5-6,17H,4,7-15H2,1H3,(H,22,26)
• InChIKey: SCHIPRUIAQEHEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylphenyl)-7-(oxan-4-yl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: N-(2-methylphenyl)-7-(oxan-4-yl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• 别名: N-(2-methylphenyl)-6-oxo-7-(tetrahydro-2H-pyran-4-yl)-2,7-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.602463
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7512773
• LogD (pH = 7.4): 1.751279
• Log P: 1.7512794
• 摩尔折射率: 105.5207 cm^3
• 极化性: 39.932743 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.27
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2