N-(3,4-difluorophenyl)-6-[1-(morpholin-4-yl)cyclohexanecarbonyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 317254
• 分子式: C25H33F2N3O3
• 平均质量: 461.5446264
• 单一同位素质量: 461.24899837
• SMILES: C12(C(C1)C(=O)Nc1cc(c(cc1)F)F)CCN(C(=O)C1(N3CCOCC3)CCCCC1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)C1(CCCCC1)N1CCOCC1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C25H33F2N3O3/c26-20-5-4-18(16-21(20)27)28-22(31)19-17-24(19)8-10-29(11-9-24)23(32)25(6-2-1-3-7-25)30-12-14-33-15-13-30/h4-5,16,19H,1-3,6-15,17H2,(H,28,31)
• InChIKey: QMFOEOBDFZWOCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-difluorophenyl)-6-[1-(morpholin-4-yl)cyclohexanecarbonyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(3,4-difluorophenyl)-6-[1-(morpholin-4-yl)cyclohexanecarbonyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(3,4-difluorophenyl)-6-{[1-(4-morpholinyl)cyclohexyl]carbonyl}-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.70424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5073918
• LogD (pH = 7.4): 2.883026
• Log P: 3.0336363
• 摩尔折射率: 122.1303 cm^3
• 极化性: 46.423332 Å^3
• 极化表面积: 61.88 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: 3.33
• LOG S: -4.0
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4