8-{2-[(4-methylphenyl)methyl]benzoyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 664567
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: C(=O)(N1CCC2(OC(=O)NC2)CCC1)c1c(Cc2ccc(cc2)C)cccc1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)c1ccccc1Cc1ccc(cc1)C
• InChI: InChI=1S/C23H26N2O3/c1-17-7-9-18(10-8-17)15-19-5-2-3-6-20(19)21(26)25-13-4-11-23(12-14-25)16-24-22(27)28-23/h2-3,5-10H,4,11-16H2,1H3,(H,24,27)
• InChIKey: INSQFHSMSHSAGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{2-[(4-methylphenyl)methyl]benzoyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-{2-[(4-methylphenyl)methyl]benzoyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[2-(4-methylbenzyl)benzoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 12.935437
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7953753
• LogD (pH = 7.4): 3.7953744
• Log P: 3.7953756
• 摩尔折射率: 108.7226 cm^3
• 极化性: 41.45676 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.76
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3