9-{[4-(2-methylphenyl)phenyl]methyl}-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 551417
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: C12(C(=O)NCCN1)CCN(CC2)Cc1ccc(c2c(C)cccc2)cc1
• Canonical SMILES: O=C1NCCNC21CCN(CC2)Cc1ccc(cc1)c1ccccc1C
• InChI: InChI=1S/C22H27N3O/c1-17-4-2-3-5-20(17)19-8-6-18(7-9-19)16-25-14-10-22(11-15-25)21(26)23-12-13-24-22/h2-9,24H,10-16H2,1H3,(H,23,26)
• InChIKey: DEUPHECTQYMWBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[4-(2-methylphenyl)phenyl]methyl}-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-{[4-(2-methylphenyl)phenyl]methyl}-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-[(2'-methylbiphenyl-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 14.430509
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.87012064
• LogD (pH = 7.4): 0.9807667
• Log P: 2.6703866
• 摩尔折射率: 105.8088 cm^3
• 极化性: 42.487644 Å^3
• 极化表面积: 44.37 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: 2
• Log P: 2.67
• LOG S: -4.03
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 3