2-ethyl-8-{2-[4-(trifluoromethyl)phenyl]acetyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 343498
• 分子式: C19H23F3N2O2
• 平均质量: 368.3933296
• 单一同位素质量: 368.17116265
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)Cc1ccc(C(F)(F)F)cc1)CC2)CC
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H23F3N2O2/c1-2-23-13-18(12-17(23)26)7-9-24(10-8-18)16(25)11-14-3-5-15(6-4-14)19(20,21)22/h3-6H,2,7-13H2,1H3
• InChIKey: WNNMIJDMVXZWKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-{2-[4-(trifluoromethyl)phenyl]acetyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-ethyl-8-{2-[4-(trifluoromethyl)phenyl]acetyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-ethyl-8-{[4-(trifluoromethyl)phenyl]acetyl}-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9260345
• LogD (pH = 7.4): 1.9260347
• Log P: 1.9260347
• 摩尔折射率: 92.2646 cm^3
• 极化性: 34.476475 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.52
• LOG S: -4.04
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4