2-chloro-N-{1-oxa-8-azaspiro[4.5]decan-3-yl}-5-(trifluoromethyl)benzamide

• ChemBase编号: 597709
• 分子式: C16H18ClF3N2O2
• 平均质量: 362.7745296
• 单一同位素质量: 362.10089017
• SMILES: c1(C(=O)NC2CC3(OC2)CCNCC3)cc(C(F)(F)F)ccc1Cl
• Canonical SMILES: O=C(c1cc(ccc1Cl)C(F)(F)F)NC1COC2(C1)CCNCC2
• InChI: InChI=1S/C16H18ClF3N2O2/c17-13-2-1-10(16(18,19)20)7-12(13)14(23)22-11-8-15(24-9-11)3-5-21-6-4-15/h1-2,7,11,21H,3-6,8-9H2,(H,22,23)
• InChIKey: HPJDKZVQIOKOIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{1-oxa-8-azaspiro[4.5]decan-3-yl}-5-(trifluoromethyl)benzamide
• IUPAC传统名: 2-chloro-N-{1-oxa-8-azaspiro[4.5]decan-3-yl}-5-(trifluoromethyl)benzamide
• 别名: 2-chloro-N-1-oxa-8-azaspiro[4.5]dec-3-yl-5-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.327626
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2210459
• LogD (pH = 7.4): -0.5224239
• Log P: 1.9982086
• 摩尔折射率: 84.4677 cm^3
• 极化性: 31.770437 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.68
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 3