N-({8-[(2Z)-2-fluoro-3-phenylprop-2-enoyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)cyclohexanecarboxamide

• ChemBase编号: 328400
• 分子式: C25H33FN2O3
• 平均质量: 428.5395232
• 单一同位素质量: 428.24752115
• SMILES: C(=O)(/C(=C/c1ccccc1)/F)N1CCC2(OC(CNC(=O)C3CCCCC3)CC2)CC1
• Canonical SMILES: O=C(C1CCCCC1)NCC1CCC2(O1)CCN(CC2)C(=O)/C(=C/c1ccccc1)/F
• InChI: InChI=1S/C25H33FN2O3/c26-22(17-19-7-3-1-4-8-19)24(30)28-15-13-25(14-16-28)12-11-21(31-25)18-27-23(29)20-9-5-2-6-10-20/h1,3-4,7-8,17,20-21H,2,5-6,9-16,18H2,(H,27,29)/b22-17-
• InChIKey: VAXOWCSMHQAPJO-XLNRJJMWSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(2Z)-2-fluoro-3-phenylprop-2-enoyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)cyclohexanecarboxamide
• IUPAC传统名: N-({8-[(2Z)-2-fluoro-3-phenylprop-2-enoyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)cyclohexanecarboxamide
• 别名: N-({8-[(2Z)-2-fluoro-3-phenyl-2-propenoyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.401901
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1899893
• LogD (pH = 7.4): 3.1899898
• Log P: 3.1899898
• 摩尔折射率: 119.0505 cm^3
• 极化性: 45.772488 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: 4.08
• LOG S: -6.59
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5