4-{[4-(2-fluorophenyl)phenyl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 382178
• 分子式: C23H28FN3O
• 平均质量: 381.4863232
• 单一同位素质量: 381.22164075
• SMILES: C12(N(CCN(C1)Cc1ccc(c3c(F)cccc3)cc1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1ccc(cc1)c1ccccc1F
• InChI: InChI=1S/C23H28FN3O/c1-26-14-15-27(17-23(26)11-10-22(28)25-13-12-23)16-18-6-8-19(9-7-18)20-4-2-3-5-21(20)24/h2-9H,10-17H2,1H3,(H,25,28)
• InChIKey: VLUBYTBYLCDWNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(2-fluorophenyl)phenyl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-{[4-(2-fluorophenyl)phenyl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(2'-fluorobiphenyl-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.890371
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4599994
• LogD (pH = 7.4): 1.0196958
• Log P: 2.8440506
• 摩尔折射率: 110.7175 cm^3
• 极化性: 44.0008 Å^3
• 极化表面积: 35.58 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: 2.49
• LOG S: -4.11
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3