1-methyl-4-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 379994
• 分子式: C17H23F3N4O
• 平均质量: 356.3859296
• 单一同位素质量: 356.18239604
• SMILES: C(c1ncc(CN2CC3(N(CC2)C)CCC(=O)NCC3)cc1)(F)(F)F
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C17H23F3N4O/c1-23-8-9-24(12-16(23)5-4-15(25)21-7-6-16)11-13-2-3-14(22-10-13)17(18,19)20/h2-3,10H,4-9,11-12H2,1H3,(H,21,25)
• InChIKey: RUKGGEQKDZUCIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.351972
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.075856
• LogD (pH = 7.4): -0.45895326
• Log P: 1.1001499
• 摩尔折射率: 88.8097 cm^3
• 极化性: 33.565834 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.3
• LOG S: -2.85
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3