(2E)-3-(3,4-difluorophenyl)-N-{[8-(4-fluorobenzoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}prop-2-enamide

• ChemBase编号: 332181
• 分子式: C25H25F3N2O3
• 平均质量: 458.4728096
• 单一同位素质量: 458.18172733
• SMILES: C(=O)(N1CCC2(OC(CNC(=O)/C=C/c3cc(c(cc3)F)F)CC2)CC1)c1ccc(cc1)F
• Canonical SMILES: O=C(/C=C/c1ccc(c(c1)F)F)NCC1CCC2(O1)CCN(CC2)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C25H25F3N2O3/c26-19-5-3-18(4-6-19)24(32)30-13-11-25(12-14-30)10-9-20(33-25)16-29-23(31)8-2-17-1-7-21(27)22(28)15-17/h1-8,15,20H,9-14,16H2,(H,29,31)/b8-2+
• InChIKey: VDFPYTYZJZKVEF-KRXBUXKQSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(3,4-difluorophenyl)-N-{[8-(4-fluorobenzoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}prop-2-enamide
• IUPAC传统名: (2E)-3-(3,4-difluorophenyl)-N-{[8-(4-fluorobenzoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}prop-2-enamide
• 别名: (2E)-3-(3,4-difluorophenyl)-N-{[8-(4-fluorobenzoyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}acrylamide

理论计算性质

JChem

• Acid pKa: 14.151825
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4311574
• LogD (pH = 7.4): 3.431158
• Log P: 3.431158
• 摩尔折射率: 118.9651 cm^3
• 极化性: 44.224976 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 3.59
• LOG S: -8.12
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5