2,4,5-trifluoro-N-{[8-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide

• ChemBase编号: 382434
• 分子式: C22H24F3N3O2
• 平均质量: 419.4400696
• 单一同位素质量: 419.18206168
• SMILES: c1(C(=O)NCC2OC3(CCN(Cc4ccncc4)CC3)CC2)c(cc(c(c1)F)F)F
• Canonical SMILES: O=C(c1cc(F)c(cc1F)F)NCC1CCC2(O1)CCN(CC2)Cc1ccncc1
• InChI: InChI=1S/C22H24F3N3O2/c23-18-12-20(25)19(24)11-17(18)21(29)27-13-16-1-4-22(30-16)5-9-28(10-6-22)14-15-2-7-26-8-3-15/h2-3,7-8,11-12,16H,1,4-6,9-10,13-14H2,(H,27,29)
• InChIKey: NMBPZQXYYBPNBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4,5-trifluoro-N-{[8-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide
• IUPAC传统名: 2,4,5-trifluoro-N-{[8-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide
• 别名: 2,4,5-trifluoro-N-{[8-(4-pyridinylmethyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 12.489299
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.61882704
• LogD (pH = 7.4): 1.1285744
• Log P: 2.3516326
• 摩尔折射率: 106.7334 cm^3
• 极化性: 40.140316 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: 1.53
• LOG S: -5.4
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5