6-(3-chloro-4-fluorobenzoyl)-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 397597
• 分子式: C23H25ClFN3O2
• 平均质量: 429.9149032
• 单一同位素质量: 429.16193296
• SMILES: C12(C(C1)C(=O)NCCCc1ccncc1)CCN(C(=O)c1cc(c(cc1)F)Cl)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1ccc(c(c1)Cl)F)NCCCc1ccncc1
• InChI: InChI=1S/C23H25ClFN3O2/c24-19-14-17(3-4-20(19)25)22(30)28-12-7-23(8-13-28)15-18(23)21(29)27-9-1-2-16-5-10-26-11-6-16/h3-6,10-11,14,18H,1-2,7-9,12-13,15H2,(H,27,29)
• InChIKey: SBOKIZAMEJAOBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-chloro-4-fluorobenzoyl)-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(3-chloro-4-fluorobenzoyl)-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(3-chloro-4-fluorobenzoyl)-N-[3-(4-pyridinyl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.915288
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.754499
• LogD (pH = 7.4): 2.8694565
• Log P: 2.8711998
• 摩尔折射率: 114.085 cm^3
• 极化性: 43.460888 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.64
• LOG S: -6.09
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6