N-({8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2,6-dimethylquinoline-4-carboxamide

• ChemBase编号: 327567
• 分子式: C28H32FN3O2
• 平均质量: 461.5709832
• 单一同位素质量: 461.2478555
• SMILES: c1(c2c(nc(c1)C)ccc(c2)C)C(=O)NCC1OC2(CCN(Cc3c(F)cccc3)CC2)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)NCC1CCC2(O1)CCN(CC2)Cc1ccccc1F
• InChI: InChI=1S/C28H32FN3O2/c1-19-7-8-26-23(15-19)24(16-20(2)31-26)27(33)30-17-22-9-10-28(34-22)11-13-32(14-12-28)18-21-5-3-4-6-25(21)29/h3-8,15-16,22H,9-14,17-18H2,1-2H3,(H,30,33)
• InChIKey: QKKIEHVZSRNHOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2,6-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-({8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2,6-dimethylquinoline-4-carboxamide
• 别名: N-{[8-(2-fluorobenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-2,6-dimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.188958
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2492388
• LogD (pH = 7.4): 3.0141177
• Log P: 4.086347
• 摩尔折射率: 132.0115 cm^3
• 极化性: 51.725433 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 3.98
• LOG S: -7.19
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5