7-methyl-2-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 379083
• 分子式: C16H21F3N4O
• 平均质量: 342.3593496
• 单一同位素质量: 342.16674597
• SMILES: C12(C(=O)N(CCC2)C)CN(c2nc(ccn2)CCC(F)(F)F)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C16H21F3N4O/c1-22-9-2-5-15(13(22)24)7-10-23(11-15)14-20-8-4-12(21-14)3-6-16(17,18)19/h4,8H,2-3,5-7,9-11H2,1H3
• InChIKey: SLPUZXBSBIPHKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.245105
• LogD (pH = 7.4): 2.2549832
• Log P: 2.2551105
• 摩尔折射率: 84.3125 cm^3
• 极化性: 30.805891 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.55
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3