1-methyl-4-[5-(trifluoromethyl)pyridin-2-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 794813
• 分子式: C16H21F3N4O
• 平均质量: 342.3593496
• 单一同位素质量: 342.16674597
• SMILES: N1(c2ncc(C(F)(F)F)cc2)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C16H21F3N4O/c1-22-8-9-23(11-15(22)5-4-14(24)20-7-6-15)13-3-2-12(10-21-13)16(17,18)19/h2-3,10H,4-9,11H2,1H3,(H,20,24)
• InChIKey: YVTWOIWJFHBXMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[5-(trifluoromethyl)pyridin-2-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-[5-(trifluoromethyl)pyridin-2-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.283064
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3887179
• LogD (pH = 7.4): 0.37968853
• Log P: 1.4754041
• 摩尔折射率: 85.3811 cm^3
• 极化性: 31.390549 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.17
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 2