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

• ChemBase编号: 693540
• 分子式: C23H24F3N3O3
• 平均质量: 447.4501696
• 单一同位素质量: 447.1769763
• SMILES: c1(CC(=O)N2CCC3(OC(CNC(=O)c4ncccc4)CC3)CC2)c(cc(cc1F)F)F
• Canonical SMILES: Fc1cc(F)c(c(c1)F)CC(=O)N1CCC2(CC1)CCC(O2)CNC(=O)c1ccccn1
• InChI: InChI=1S/C23H24F3N3O3/c24-15-11-18(25)17(19(26)12-15)13-21(30)29-9-6-23(7-10-29)5-4-16(32-23)14-28-22(31)20-3-1-2-8-27-20/h1-3,8,11-12,16H,4-7,9-10,13-14H2,(H,28,31)
• InChIKey: BVWPXWVJXMLRRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[2-(2,4,6-trifluorophenyl)acetyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)pyridine-2-carboxamide
• IUPAC传统名: N-({8-[2-(2,4,6-trifluorophenyl)acetyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)pyridine-2-carboxamide
• 别名: N-({8-[2-(2,4,6-trifluorophenyl)acetyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.548863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0742266
• LogD (pH = 7.4): 2.0742435
• Log P: 2.074244
• 摩尔折射率: 110.7419 cm^3
• 极化性: 41.74947 Å^3
• 极化表面积: 71.53 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: 3.88
• LOG S: -6.55
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5