1-methyl-4-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 548327
• 分子式: C18H23F4N3O2
• 平均质量: 389.3877328
• 单一同位素质量: 389.17263987
• SMILES: c1(c(c(c(c(c1F)F)OC)F)F)CN1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: COc1c(F)c(F)c(c(c1F)F)CN1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C18H23F4N3O2/c1-24-7-8-25(10-18(24)4-3-12(26)23-6-5-18)9-11-13(19)15(21)17(27-2)16(22)14(11)20/h3-10H2,1-2H3,(H,23,26)
• InChIKey: ONBOAKQQZWFVOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-(2,3,5,6-tetrafluoro-4-methoxybenzyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 11.865792
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.495495
• LogD (pH = 7.4): 0.23291834
• Log P: 1.4672599
• 摩尔折射率: 92.6937 cm^3
• 极化性: 34.842903 Å^3
• 极化表面积: 44.81 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: 0.38
• LOG S: -2.36
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3