N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 788133
• 分子式: C17H24F3N5O
• 平均质量: 371.4005696
• 单一同位素质量: 371.19329507
• SMILES: C(c1nc(nc(c1)C)CCNC(=O)C1NCC2(C1)CCNCC2)(F)(F)F
• Canonical SMILES: Cc1nc(CCNC(=O)C2NCC3(C2)CCNCC3)nc(c1)C(F)(F)F
• InChI: InChI=1S/C17H24F3N5O/c1-11-8-13(17(18,19)20)25-14(24-11)2-5-22-15(26)12-9-16(10-23-12)3-6-21-7-4-16/h8,12,21,23H,2-7,9-10H2,1H3,(H,22,26)
• InChIKey: UZBHUAQNPAKWQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-{2-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]ethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.680578
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.823452
• LogD (pH = 7.4): -4.347548
• Log P: 0.8573664
• 摩尔折射率: 90.5633 cm^3
• 极化性: 34.49064 Å^3
• 极化表面积: 78.94 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: 5
• 质子供体: 3
• Log P: 0.11
• LOG S: -3.31
• 极化表面积: 78.94 Å^2
• 可自由旋转的化学键: 5