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

• ChemBase编号: 402417
• 分子式: C20H28FN3O2
• 平均质量: 361.4536232
• 单一同位素质量: 361.21655537
• SMILES: C12(C(=O)N(Cc3ccc(F)cc3)CCC2)CN(C(=O)NCCCC)CC1
• Canonical SMILES: CCCCNC(=O)N1CCC2(C1)CCCN(C2=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H28FN3O2/c1-2-3-11-22-19(26)24-13-10-20(15-24)9-4-12-23(18(20)25)14-16-5-7-17(21)8-6-16/h5-8H,2-4,9-15H2,1H3,(H,22,26)
• InChIKey: SLVZEEKUJDMDKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 1
• Log P: 2.82
• LOG S: -5.16
• 极化表面积: 52.65 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.274879
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.450177
• LogD (pH = 7.4): 2.4501774
• Log P: 2.4501774
• 摩尔折射率: 99.1482 cm^3
• 极化性: 37.88194 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5