6-[3-(2-fluorophenyl)benzoyl]-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 768515
• 分子式: C30H31FN2O2
• 平均质量: 470.5777432
• 单一同位素质量: 470.23695646
• SMILES: C12(C(C1)C(=O)NCCCc1ccccc1)CCN(C(=O)c1cc(c3c(F)cccc3)ccc1)CC2
• Canonical SMILES: O=C(c1cccc(c1)c1ccccc1F)N1CCC2(CC1)CC2C(=O)NCCCc1ccccc1
• InChI: InChI=1S/C30H31FN2O2/c31-27-14-5-4-13-25(27)23-11-6-12-24(20-23)29(35)33-18-15-30(16-19-33)21-26(30)28(34)32-17-7-10-22-8-2-1-3-9-22/h1-6,8-9,11-14,20,26H,7,10,15-19,21H2,(H,32,34)
• InChIKey: PAWGMOFDWHOWKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(2-fluorophenyl)benzoyl]-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[3-(2-fluorophenyl)benzoyl]-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(2'-fluoro-3-biphenylyl)carbonyl]-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.714222
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.1320524
• LogD (pH = 7.4): 5.132053
• Log P: 5.132053
• 摩尔折射率: 136.5733 cm^3
• 极化性: 53.37248 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.23
• LOG S: -8.06
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7