N-({8-[(2,6-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)furan-2-carboxamide

• ChemBase编号: 458462
• 分子式: C21H24F2N2O3
• 平均质量: 390.4236664
• 单一同位素质量: 390.17549908
• SMILES: c1(CN2CCC3(OC(CNC(=O)c4occc4)CC3)CC2)c(F)cccc1F
• Canonical SMILES: O=C(c1ccco1)NCC1CCC2(O1)CCN(CC2)Cc1c(F)cccc1F
• InChI: InChI=1S/C21H24F2N2O3/c22-17-3-1-4-18(23)16(17)14-25-10-8-21(9-11-25)7-6-15(28-21)13-24-20(26)19-5-2-12-27-19/h1-5,12,15H,6-11,13-14H2,(H,24,26)
• InChIKey: TYKFVFIEJNCQSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(2,6-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)furan-2-carboxamide
• IUPAC传统名: N-({8-[(2,6-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)furan-2-carboxamide
• 别名: N-{[8-(2,6-difluorobenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.994483
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.16662131
• LogD (pH = 7.4): 1.6074243
• Log P: 2.4868498
• 摩尔折射率: 101.0648 cm^3
• 极化性: 38.214672 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.97
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5