1-methyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 481458
• 分子式: C15H20F3N5O
• 平均质量: 343.3474096
• 单一同位素质量: 343.16199495
• SMILES: c1(N2CC3(N(CC2)C)CCC(=O)NCC3)nc(C(F)(F)F)ccn1
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C15H20F3N5O/c1-22-8-9-23(10-14(22)4-2-12(24)19-7-5-14)13-20-6-3-11(21-13)15(16,17)18/h3,6H,2,4-5,7-10H2,1H3,(H,19,24)
• InChIKey: SUVQELRBWDTABH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 12.652385
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3999276
• LogD (pH = 7.4): 0.37423363
• Log P: 1.239745
• 摩尔折射率: 83.4628 cm^3
• 极化性: 30.581081 Å^3
• 极化表面积: 61.36 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: 1.23
• LOG S: -2.75
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2