3-(2-fluorophenyl)-N-{[8-(pyridine-2-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide

• ChemBase编号: 350292
• 分子式: C28H28FN3O3
• 平均质量: 473.5386232
• 单一同位素质量: 473.21146999
• SMILES: C(=O)(N1CCC2(OC(CNC(=O)c3cc(c4c(F)cccc4)ccc3)CC2)CC1)c1ncccc1
• Canonical SMILES: O=C(c1cccc(c1)c1ccccc1F)NCC1CCC2(O1)CCN(CC2)C(=O)c1ccccn1
• InChI: InChI=1S/C28H28FN3O3/c29-24-9-2-1-8-23(24)20-6-5-7-21(18-20)26(33)31-19-22-11-12-28(35-22)13-16-32(17-14-28)27(34)25-10-3-4-15-30-25/h1-10,15,18,22H,11-14,16-17,19H2,(H,31,33)
• InChIKey: FVSIVMOTTNSLSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-N-{[8-(pyridine-2-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide
• IUPAC传统名: 3-(2-fluorophenyl)-N-{[8-(pyridine-2-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide
• 别名: 2'-fluoro-N-{[8-(2-pyridinylcarbonyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-3-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 14.975472
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4558842
• LogD (pH = 7.4): 3.4558997
• Log P: 3.4559
• 摩尔折射率: 131.3939 cm^3
• 极化性: 51.1015 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: 3.58
• LOG S: -8.34
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5