4-[3-(trifluoromethyl)benzoyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

• ChemBase编号: 635537
• 分子式: C16H19F3N2O3
• 平均质量: 344.3288696
• 单一同位素质量: 344.13477714
• SMILES: N1(C(=O)c2cc(C(F)(F)F)ccc2)CC2(OCC1)CNCCOC2
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)N1CCOC2(C1)CNCCOC2
• InChI: InChI=1S/C16H19F3N2O3/c17-16(18,19)13-3-1-2-12(8-13)14(22)21-5-7-24-15(10-21)9-20-4-6-23-11-15/h1-3,8,20H,4-7,9-11H2
• InChIKey: XDUHXGLEQXZJCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(trifluoromethyl)benzoyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• IUPAC传统名: 4-[3-(trifluoromethyl)benzoyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• 别名: 4-[3-(trifluoromethyl)benzoyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6935818
• LogD (pH = 7.4): -0.20245941
• Log P: 1.3312182
• 摩尔折射率: 81.3367 cm^3
• 极化性: 30.552776 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.29
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 1