N-({8-[(2,3-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide

• ChemBase编号: 483035
• 分子式: C18H24F2N2O2
• 平均质量: 338.3921664
• 单一同位素质量: 338.18058446
• SMILES: c1(c(c(F)ccc1)F)CN1CCC2(OC(CNC(=O)C)CC2)CC1
• Canonical SMILES: CC(=O)NCC1CCC2(O1)CCN(CC2)Cc1cccc(c1F)F
• InChI: InChI=1S/C18H24F2N2O2/c1-13(23)21-11-15-5-6-18(24-15)7-9-22(10-8-18)12-14-3-2-4-16(19)17(14)20/h2-4,15H,5-12H2,1H3,(H,21,23)
• InChIKey: CEKLHKGHZQFBPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(2,3-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide
• IUPAC传统名: N-({8-[(2,3-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide
• 别名: N-{[8-(2,3-difluorobenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.527155
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1462728
• LogD (pH = 7.4): 0.62542653
• Log P: 1.5724286
• 摩尔折射率: 88.0034 cm^3
• 极化性: 33.770885 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.32
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4