N-[(3-fluorophenyl)methyl]-7-(3-methoxypropyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 378298
• 分子式: C20H28FN3O3
• 平均质量: 377.4530232
• 单一同位素质量: 377.21146999
• SMILES: C12(C(=O)N(CCCOC)CCC2)CN(C(=O)NCc2cc(F)ccc2)CC1
• Canonical SMILES: COCCCN1CCCC2(C1=O)CCN(C2)C(=O)NCc1cccc(c1)F
• InChI: InChI=1S/C20H28FN3O3/c1-27-12-4-10-23-9-3-7-20(18(23)25)8-11-24(15-20)19(26)22-14-16-5-2-6-17(21)13-16/h2,5-6,13H,3-4,7-12,14-15H2,1H3,(H,22,26)
• InChIKey: HHZJPTZPSVFVSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-fluorophenyl)methyl]-7-(3-methoxypropyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: N-[(3-fluorophenyl)methyl]-7-(3-methoxypropyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• 别名: N-(3-fluorobenzyl)-7-(3-methoxypropyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.437544
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.139262
• LogD (pH = 7.4): 1.1392627
• Log P: 1.1392627
• 摩尔折射率: 101.1835 cm^3
• 极化性: 38.60449 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.32
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6