8-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 817812
• 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(C(=O)C(c1c(F)cccc1)N(C)C)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)C(c1ccccc1F)N(C)C
• InChI: InChI=1S/C19H26FN3O3/c1-4-22-13-19(26-18(22)25)9-11-23(12-10-19)17(24)16(21(2)3)14-7-5-6-8-15(14)20/h5-8,16H,4,9-13H2,1-3H3
• InChIKey: PAKMPDLBRDLIOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(dimethylamino)(2-fluorophenyl)acetyl]-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.49735337
• LogD (pH = 7.4): 1.3357452
• Log P: 1.3697369
• 摩尔折射率: 96.2777 cm^3
• 极化性: 37.14663 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 2.59
• LOG S: -4.06
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4