N-[(8-{[4-(diethylamino)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-3-fluorobenzamide

• ChemBase编号: 368373
• 分子式: C27H36FN3O2
• 平均质量: 453.5920432
• 单一同位素质量: 453.27915563
• SMILES: C(=O)(NCC1OC2(CCN(Cc3ccc(N(CC)CC)cc3)CC2)CC1)c1cc(F)ccc1
• Canonical SMILES: CCN(c1ccc(cc1)CN1CCC2(CC1)CCC(O2)CNC(=O)c1cccc(c1)F)CC
• InChI: InChI=1S/C27H36FN3O2/c1-3-31(4-2)24-10-8-21(9-11-24)20-30-16-14-27(15-17-30)13-12-25(33-27)19-29-26(32)22-6-5-7-23(28)18-22/h5-11,18,25H,3-4,12-17,19-20H2,1-2H3,(H,29,32)
• InChIKey: QYFZAQHYNYHSRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-{[4-(diethylamino)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-3-fluorobenzamide
• IUPAC传统名: N-[(8-{[4-(diethylamino)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-3-fluorobenzamide
• 别名: N-({8-[4-(diethylamino)benzyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)-3-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 14.298284
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.79531115
• LogD (pH = 7.4): 2.8606555
• Log P: 4.105561
• 摩尔折射率: 132.3833 cm^3
• 极化性: 50.083385 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.87
• LOG S: -7.1
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5