N-{2-[3-(trifluoromethyl)phenyl]ethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 694990
• 分子式: C18H24F3N3O
• 平均质量: 355.3978696
• 单一同位素质量: 355.18714706
• SMILES: C(c1cc(CCNC(=O)C2NCC3(C2)CCNCC3)ccc1)(F)(F)F
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)NCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H24F3N3O/c19-18(20,21)14-3-1-2-13(10-14)4-7-23-16(25)15-11-17(12-24-15)5-8-22-9-6-17/h1-3,10,15,22,24H,4-9,11-12H2,(H,23,25)
• InChIKey: HEZIBBZHGGRTKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(trifluoromethyl)phenyl]ethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-{2-[3-(trifluoromethyl)phenyl]ethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-{2-[3-(trifluoromethyl)phenyl]ethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.052608
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -4.627174
• LogD (pH = 7.4): -3.3376374
• Log P: 1.8136042
• 摩尔折射率: 90.2244 cm^3
• 极化性: 34.404415 Å^3
• 极化表面积: 53.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.38
• LOG S: -2.97
• 极化表面积: 53.16 Å^2
• 可自由旋转的化学键: 5