2,3,6-trifluoro-N-{[8-(furan-3-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide

• ChemBase编号: 371463
• 分子式: C21H21F3N2O4
• 平均质量: 422.3976496
• 单一同位素质量: 422.14534182
• SMILES: c1(C(=O)NCC2OC3(CCN(C(=O)c4cocc4)CC3)CC2)c(c(ccc1F)F)F
• Canonical SMILES: O=C(c1ccoc1)N1CCC2(CC1)CCC(O2)CNC(=O)c1c(F)ccc(c1F)F
• InChI: InChI=1S/C21H21F3N2O4/c22-15-1-2-16(23)18(24)17(15)19(27)25-11-14-3-5-21(30-14)6-8-26(9-7-21)20(28)13-4-10-29-12-13/h1-2,4,10,12,14H,3,5-9,11H2,(H,25,27)
• InChIKey: AWGZCAZVUJBVRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,6-trifluoro-N-{[8-(furan-3-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide
• IUPAC传统名: 2,3,6-trifluoro-N-{[8-(furan-3-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide
• 别名: 2,3,6-trifluoro-N-{[8-(3-furoyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 11.149406
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0661452
• LogD (pH = 7.4): 2.0660777
• Log P: 2.0661461
• 摩尔折射率: 101.7328 cm^3
• 极化性: 37.585613 Å^3
• 极化表面积: 71.78 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: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -6.3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 4