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

• ChemBase编号: 448107
• 分子式: C19H26FN3O3
• 平均质量: 363.4264432
• 单一同位素质量: 363.19581993
• SMILES: C1(=O)N(CC2(O1)CCN(CC(=O)NCCc1ccc(F)cc1)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)CC(=O)NCCc1ccc(cc1)F
• InChI: InChI=1S/C19H26FN3O3/c1-2-23-14-19(26-18(23)25)8-11-22(12-9-19)13-17(24)21-10-7-15-3-5-16(20)6-4-15/h3-6H,2,7-14H2,1H3,(H,21,24)
• InChIKey: UPCKXCKZPZEYBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.741513
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.44298518
• LogD (pH = 7.4): 1.0244697
• Log P: 1.2227658
• 摩尔折射率: 96.3907 cm^3
• 极化性: 37.150444 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: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.16
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6