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

• ChemBase编号: 325593
• 分子式: C29H30FN3O2
• 平均质量: 471.5658032
• 单一同位素质量: 471.23220544
• SMILES: C12(C(C1)C(=O)NCCCc1ccncc1)CCN(C(=O)c1ccc(c3cc(F)ccc3)cc1)CC2
• Canonical SMILES: Fc1cccc(c1)c1ccc(cc1)C(=O)N1CCC2(CC1)CC2C(=O)NCCCc1ccncc1
• InChI: InChI=1S/C29H30FN3O2/c30-25-5-1-4-24(19-25)22-6-8-23(9-7-22)28(35)33-17-12-29(13-18-33)20-26(29)27(34)32-14-2-3-21-10-15-31-16-11-21/h1,4-11,15-16,19,26H,2-3,12-14,17-18,20H2,(H,32,34)
• InChIKey: OUJBJJOTFOXTJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(3-fluorophenyl)benzoyl]-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[4-(3-fluorophenyl)benzoyl]-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(3'-fluoro-4-biphenylyl)carbonyl]-N-[3-(4-pyridinyl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.33098
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7976797
• LogD (pH = 7.4): 3.9126372
• Log P: 3.9143806
• 摩尔折射率: 134.4164 cm^3
• 极化性: 52.457798 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -7.3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7