7-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 516465
• 分子式: C21H24FN3O3
• 平均质量: 385.4319632
• 单一同位素质量: 385.18016986
• SMILES: C12(C(=O)N(Cc3ccc(F)cc3)CCC2)CN(C(=O)NCc2occc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC2(C1=O)CCN(C2)C(=O)NCc1ccco1
• InChI: InChI=1S/C21H24FN3O3/c22-17-6-4-16(5-7-17)14-24-10-2-8-21(19(24)26)9-11-25(15-21)20(27)23-13-18-3-1-12-28-18/h1,3-7,12H,2,8-11,13-15H2,(H,23,27)
• InChIKey: RZCAURKMFJYRMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: 7-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• 别名: 7-(4-fluorobenzyl)-N-(2-furylmethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.471002
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.910998
• LogD (pH = 7.4): 1.9109981
• Log P: 1.9109982
• 摩尔折射率: 102.2781 cm^3
• 极化性: 38.849426 Å^3
• 极化表面积: 65.79 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: 2.3
• LOG S: -4.88
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 4