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

• ChemBase编号: 325380
• 分子式: C26H31FN2O3
• 平均质量: 438.5343432
• 单一同位素质量: 438.23187108
• SMILES: C(=O)(NCC1OC2(CCN(Cc3c(F)cccc3)CC2)CC1)c1cc(OCC=C)ccc1
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)NCC1CCC2(O1)CCN(CC2)Cc1ccccc1F
• InChI: InChI=1S/C26H31FN2O3/c1-2-16-31-22-8-5-7-20(17-22)25(30)28-18-23-10-11-26(32-23)12-14-29(15-13-26)19-21-6-3-4-9-24(21)27/h2-9,17,23H,1,10-16,18-19H2,(H,28,30)
• InChIKey: IAVOOKATAWQTPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-3-(prop-2-en-1-yloxy)benzamide
• IUPAC传统名: N-({8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-3-(prop-2-en-1-yloxy)benzamide
• 别名: 3-(allyloxy)-N-{[8-(2-fluorobenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}benzamide

理论计算性质

JChem

• LogD (pH = 5.5): 1.025986
• LogD (pH = 7.4): 2.7853212
• Log P: 3.8574796
• 摩尔折射率: 124.0834 cm^3
• 极化性: 47.53954 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.565112
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 3.69
• LOG S: -6.4
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1