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

• ChemBase编号: 324382
• 分子式: C25H26ClFN2O3
• 平均质量: 456.9369432
• 单一同位素质量: 456.1615986
• SMILES: C(=O)(N1CCC2(OC(CNC(=O)/C=C/c3c(Cl)cccc3)CC2)CC1)c1ccc(cc1)F
• Canonical SMILES: O=C(/C=C/c1ccccc1Cl)NCC1CCC2(O1)CCN(CC2)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C25H26ClFN2O3/c26-22-4-2-1-3-18(22)7-10-23(30)28-17-21-11-12-25(32-21)13-15-29(16-14-25)24(31)19-5-8-20(27)9-6-19/h1-10,21H,11-17H2,(H,28,30)/b10-7+
• InChIKey: NBLLCHVTBYRZRO-JXMROGBWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.778253
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7497983
• LogD (pH = 7.4): 3.749799
• Log P: 3.749799
• 摩尔折射率: 123.3371 cm^3
• 极化性: 46.686558 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: 4.09
• LOG S: -8.03
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5