4-[(2-fluoro-3-methylphenyl)methyl]-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 498861
• 分子式: C21H32FN3O2
• 平均质量: 377.4960832
• 单一同位素质量: 377.2478555
• SMILES: C12(N(CCN(Cc3c(c(ccc3)C)F)C1)C)CCN(C(=O)CC2)CCOC
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)Cc1cccc(c1F)C
• InChI: InChI=1S/C21H32FN3O2/c1-17-5-4-6-18(20(17)22)15-24-12-11-23(2)21(16-24)8-7-19(26)25(10-9-21)13-14-27-3/h4-6H,7-16H2,1-3H3
• InChIKey: QYNIBRJTEGOPEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-fluoro-3-methylphenyl)methyl]-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(2-fluoro-3-methylphenyl)methyl]-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(2-fluoro-3-methylbenzyl)-9-(2-methoxyethyl)-1-methyl-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): -1.1580693
• LogD (pH = 7.4): 0.5402008
• Log P: 1.8869473
• 摩尔折射率: 106.5627 cm^3
• 极化性: 41.025696 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

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