1'-{2-[4-(trifluoromethyl)phenyl]ethyl}-1,2-dihydrospiro[3,1-benzoxazine-4,4'-piperidine]-2-one hydrochloride

• ChemBase编号: 154197
• 分子式: C21H22ClF3N2O2
• 平均质量: 426.8597896
• 单一同位素质量: 426.13219029
• SMILES: c1ccc2c(c1)C1(CCN(CC1)CCc1ccc(cc1)C(F)(F)F)OC(=O)N2.Cl
• Canonical SMILES: O=C1Nc2ccccc2C2(O1)CCN(CC2)CCc1ccc(cc1)C(F)(F)F.Cl
• InChI: InChI=1S/C21H21F3N2O2.ClH/c22-21(23,24)16-7-5-15(6-8-16)9-12-26-13-10-20(11-14-26)17-3-1-2-4-18(17)25-19(27)28-20;/h1-8H,9-14H2,(H,25,27);1H
• InChIKey: KRRISOFSWVKYBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{2-[4-(trifluoromethyl)phenyl]ethyl}-1,2-dihydrospiro[3,1-benzoxazine-4,4'-piperidine]-2-one hydrochloride
• IUPAC传统名: 1'-{2-[4-(trifluoromethyl)phenyl]ethyl}-1H-spiro[3,1-benzoxazine-4,4'-piperidine]-2-one hydrochloride
• 别名: 1′-[2-[4-(Trifluoromethyl)phenyl]ethyl]-spiro[4H-3,1-benzoxazine-4,4′-peperidin]-2(1H)-one; RS 102895 hydrochloride

登记号

• MDL号: MFCD08703093
• PubChem SID: 24724588; 162248336
• PubChem CID: 16759153

理论计算性质

• Acid pKa: 12.703043
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2704957
• LogD (pH = 7.4): 2.9040449
• Log P: 4.4230323
• 摩尔折射率: 101.7812 cm^3
• 极化性: 37.54155 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: >10 mg/mL
• 外观: powder

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C21H21F3N2O2 · HCl

详细说明

Sigma Aldrich - R1903

Biochem/physiol Actions
RS 102895 hydrochloride is a chemokine receptor CCR2 antagonist.