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

• ChemBase编号: 670989
• 分子式: C25H27F2N3O3
• 平均质量: 455.4969864
• 单一同位素质量: 455.20204818
• SMILES: C12(C(C1)C(=O)Nc1cc(c(cc1)F)F)CCN(C(=O)c1ccc(N3CCOCC3)cc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1ccc(cc1)N1CCOCC1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C25H27F2N3O3/c26-21-6-3-18(15-22(21)27)28-23(31)20-16-25(20)7-9-30(10-8-25)24(32)17-1-4-19(5-2-17)29-11-13-33-14-12-29/h1-6,15,20H,7-14,16H2,(H,28,31)
• InChIKey: JHNMDFXULHWWBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-difluorophenyl)-6-[4-(morpholin-4-yl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(3,4-difluorophenyl)-6-[4-(morpholin-4-yl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(3,4-difluorophenyl)-6-[4-(4-morpholinyl)benzoyl]-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): 3.076937
• LogD (pH = 7.4): 3.0769382
• Log P: 3.0769384
• 摩尔折射率: 122.7464 cm^3
• 极化性: 45.096405 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: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -6.37
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4