N-butyl-N-[(4-fluorophenyl)methyl]-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetamide

• ChemBase编号: 783541
• 分子式: C20H28FN3O3
• 平均质量: 377.4530232
• 单一同位素质量: 377.21146999
• SMILES: C1(=O)N(CC(=O)N(Cc2ccc(F)cc2)CCCC)CC2(O1)CCNCC2
• Canonical SMILES: CCCCN(C(=O)CN1CC2(OC1=O)CCNCC2)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H28FN3O3/c1-2-3-12-23(13-16-4-6-17(21)7-5-16)18(25)14-24-15-20(27-19(24)26)8-10-22-11-9-20/h4-7,22H,2-3,8-15H2,1H3
• InChIKey: ZASTUJWDPJUBNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-[(4-fluorophenyl)methyl]-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetamide
• IUPAC传统名: N-butyl-N-[(4-fluorophenyl)methyl]-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetamide
• 别名: N-butyl-N-(4-fluorobenzyl)-2-(2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 18.340553
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.455325
• LogD (pH = 7.4): -0.51773864
• Log P: 1.7418238
• 摩尔折射率: 100.3627 cm^3
• 极化性: 38.98135 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.55
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7