1,9-dimethyl-4-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 585908
• 分子式: C18H25F3N4O
• 平均质量: 370.4125096
• 单一同位素质量: 370.1980461
• SMILES: c1(N2CC3(N(CC2)C)CCN(C(=O)CC3)C)nc(cc(C(F)(F)F)c1)C
• Canonical SMILES: Cc1nc(cc(c1)C(F)(F)F)N1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C18H25F3N4O/c1-13-10-14(18(19,20)21)11-15(22-13)25-9-8-24(3)17(12-25)5-4-16(26)23(2)7-6-17/h10-11H,4-9,12H2,1-3H3
• InChIKey: NITWHFSPHBJYLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1,9-dimethyl-4-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1,9-dimethyl-4-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2428194
• LogD (pH = 7.4): 0.88377994
• Log P: 1.8304503
• 摩尔折射率: 94.8693 cm^3
• 极化性: 34.954582 Å^3
• 极化表面积: 39.68 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: 0
• Log P: 2.9
• LOG S: -4.38
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 2