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

• ChemBase编号: 565896
• 分子式: C18H25F2N3O2
• 平均质量: 353.4068064
• 单一同位素质量: 353.1914835
• SMILES: c1(c(cc(cc1F)OC)F)CN1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: COc1cc(F)c(c(c1)F)CN1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C18H25F2N3O2/c1-22-7-8-23(12-18(22)4-3-17(24)21-6-5-18)11-14-15(19)9-13(25-2)10-16(14)20/h9-10H,3-8,11-12H2,1-2H3,(H,21,24)
• InChIKey: MFQKDZPMKXSXNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.131758
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8612951
• LogD (pH = 7.4): -0.16363788
• Log P: 1.181856
• 摩尔折射率: 92.2609 cm^3
• 极化性: 35.286304 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: -2.1
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3