2-fluoro-N-{[8-(1-phenylcyclopropanecarbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide

• ChemBase编号: 363751
• 分子式: C26H29FN2O3
• 平均质量: 436.5184632
• 单一同位素质量: 436.21622102
• SMILES: C1(C(=O)N2CCC3(OC(CNC(=O)c4c(F)cccc4)CC3)CC2)(CC1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1F)NCC1CCC2(O1)CCN(CC2)C(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C26H29FN2O3/c27-22-9-5-4-8-21(22)23(30)28-18-20-10-11-25(32-20)14-16-29(17-15-25)24(31)26(12-13-26)19-6-2-1-3-7-19/h1-9,20H,10-18H2,(H,28,30)
• InChIKey: QHFRNXOKEXLZFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-{[8-(1-phenylcyclopropanecarbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide
• IUPAC传统名: 2-fluoro-N-{[8-(1-phenylcyclopropanecarbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide
• 别名: 2-fluoro-N-({8-[(1-phenylcyclopropyl)carbonyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)benzamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.230887
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2559366
• LogD (pH = 7.4): 3.2559361
• Log P: 3.2559369
• 摩尔折射率: 120.1113 cm^3
• 极化性: 46.075703 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.13
• LOG S: -6.8
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5