N-(3-fluorophenyl)-6-[(4-methylphenyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 317783
• 分子式: C22H25FN2O
• 平均质量: 352.4451032
• 单一同位素质量: 352.19509165
• SMILES: C12(C(C1)C(=O)Nc1cc(F)ccc1)CCN(Cc1ccc(cc1)C)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1ccc(cc1)C)Nc1cccc(c1)F
• InChI: InChI=1S/C22H25FN2O/c1-16-5-7-17(8-6-16)15-25-11-9-22(10-12-25)14-20(22)21(26)24-19-4-2-3-18(23)13-19/h2-8,13,20H,9-12,14-15H2,1H3,(H,24,26)
• InChIKey: OGVGTBPELQJOMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-fluorophenyl)-6-[(4-methylphenyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(3-fluorophenyl)-6-[(4-methylphenyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(3-fluorophenyl)-6-(4-methylbenzyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.47632
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.054051
• LogD (pH = 7.4): 2.6913059
• Log P: 4.2015185
• 摩尔折射率: 103.739 cm^3
• 极化性: 39.17314 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 4.22
• LOG S: -4.86
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4