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

• ChemBase编号: 340991
• 分子式: C25H32F2N2O3
• 平均质量: 446.5299864
• 单一同位素质量: 446.23809933
• SMILES: N1(C(=O)/C=C/c2c(c(F)ccc2)F)CCC2(OC(CNC(=O)C3CCCCC3)CC2)CC1
• Canonical SMILES: O=C(C1CCCCC1)NCC1CCC2(O1)CCN(CC2)C(=O)/C=C/c1cccc(c1F)F
• InChI: InChI=1S/C25H32F2N2O3/c26-21-8-4-7-18(23(21)27)9-10-22(30)29-15-13-25(14-16-29)12-11-20(32-25)17-28-24(31)19-5-2-1-3-6-19/h4,7-10,19-20H,1-3,5-6,11-17H2,(H,28,31)/b10-9+
• InChIKey: KHSMLGXWYOAHAV-MDZDMXLPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.710668
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5477831
• LogD (pH = 7.4): 3.547784
• Log P: 3.547784
• 摩尔折射率: 119.2804 cm^3
• 极化性: 45.44341 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: 3.54
• LOG S: -7.35
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5