4-[(3-fluoro-2,4-dimethylphenyl)methyl]-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 436589
• 分子式: C22H32FN3O
• 平均质量: 373.5073832
• 单一同位素质量: 373.25294088
• SMILES: C12(N(CCN(C1)Cc1c(c(c(cc1)C)F)C)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)Cc1ccc(c(c1C)F)C
• InChI: InChI=1S/C22H32FN3O/c1-5-11-26-12-10-22(9-8-20(26)27)16-25(14-13-24(22)4)15-19-7-6-17(2)21(23)18(19)3/h5-7H,1,8-16H2,2-4H3
• InChIKey: LYPZAYOQRXNXPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-fluoro-2,4-dimethylphenyl)methyl]-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(3-fluoro-2,4-dimethylphenyl)methyl]-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-allyl-4-(3-fluoro-2,4-dimethylbenzyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.029897677
• LogD (pH = 7.4): 1.6698853
• Log P: 3.178594
• 摩尔折射率: 109.7231 cm^3
• 极化性: 41.850613 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.55
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4