4-[(4-fluoro-2-methylphenyl)methyl]-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 601709
• 分子式: C21H32FN3O2
• 平均质量: 377.4960832
• 单一同位素质量: 377.2478555
• SMILES: C12(N(CCN(C1)Cc1c(cc(cc1)F)C)C)CCN(C(=O)CC2)CCOC
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)Cc1ccc(cc1C)F
• InChI: InChI=1S/C21H32FN3O2/c1-17-14-19(22)5-4-18(17)15-24-11-10-23(2)21(16-24)7-6-20(26)25(9-8-21)12-13-27-3/h4-5,14H,6-13,15-16H2,1-3H3
• InChIKey: OVTFLKLHCBKAHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluoro-2-methylphenyl)methyl]-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(4-fluoro-2-methylphenyl)methyl]-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(4-fluoro-2-methylbenzyl)-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2530096
• LogD (pH = 7.4): 0.39296588
• Log P: 1.8869473
• 摩尔折射率: 106.5627 cm^3
• 极化性: 41.024673 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.49
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5