N-{[8-(4-fluorobenzoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-4-(propan-2-yloxy)benzamide

• ChemBase编号: 313403
• 分子式: C26H31FN2O4
• 平均质量: 454.5337432
• 单一同位素质量: 454.2267857
• SMILES: C(=O)(N1CCC2(OC(CNC(=O)c3ccc(OC(C)C)cc3)CC2)CC1)c1ccc(cc1)F
• Canonical SMILES: CC(Oc1ccc(cc1)C(=O)NCC1CCC2(O1)CCN(CC2)C(=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C26H31FN2O4/c1-18(2)32-22-9-5-19(6-10-22)24(30)28-17-23-11-12-26(33-23)13-15-29(16-14-26)25(31)20-3-7-21(27)8-4-20/h3-10,18,23H,11-17H2,1-2H3,(H,28,30)
• InChIKey: KDWIHSOESHJKSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[8-(4-fluorobenzoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-4-(propan-2-yloxy)benzamide
• IUPAC传统名: N-{[8-(4-fluorobenzoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-4-isopropoxybenzamide
• 别名: N-{[8-(4-fluorobenzoyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-4-isopropoxybenzamide

理论计算性质

JChem

• Acid pKa: 15.029869
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.256208
• LogD (pH = 7.4): 3.2562084
• Log P: 3.2562084
• 摩尔折射率: 124.4172 cm^3
• 极化性: 47.28104 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.34
• LOG S: -7.65
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5