3-fluoro-N-{[8-(quinoxalin-5-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide

• ChemBase编号: 382566
• 分子式: C25H27FN4O2
• 平均质量: 434.5058832
• 单一同位素质量: 434.21180434
• SMILES: c1(c2nccnc2ccc1)CN1CCC2(OC(CNC(=O)c3cc(F)ccc3)CC2)CC1
• Canonical SMILES: Fc1cccc(c1)C(=O)NCC1CCC2(O1)CCN(CC2)Cc1cccc2c1nccn2
• InChI: InChI=1S/C25H27FN4O2/c26-20-5-1-3-18(15-20)24(31)29-16-21-7-8-25(32-21)9-13-30(14-10-25)17-19-4-2-6-22-23(19)28-12-11-27-22/h1-6,11-12,15,21H,7-10,13-14,16-17H2,(H,29,31)
• InChIKey: BGSSZVSBECELLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-{[8-(quinoxalin-5-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide
• IUPAC传统名: 3-fluoro-N-{[8-(quinoxalin-5-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide
• 别名: 3-fluoro-N-{[8-(5-quinoxalinylmethyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.298283
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1909861
• LogD (pH = 7.4): 1.5728673
• Log P: 2.6097336
• 摩尔折射率: 119.8499 cm^3
• 极化性: 47.303467 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 2.79
• LOG S: -5.86
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5