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

• ChemBase编号: 595895
• 分子式: C21H30FN3O
• 平均质量: 359.4808032
• 单一同位素质量: 359.23729082
• SMILES: C12(N(CCN(C1)Cc1c(cc(cc1)F)C)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)Cc1ccc(cc1C)F
• InChI: InChI=1S/C21H30FN3O/c1-4-10-25-11-9-21(8-7-20(25)26)16-24(13-12-23(21)3)15-18-5-6-19(22)14-17(18)2/h4-6,14H,1,7-13,15-16H2,2-3H3
• InChIKey: WYNXWSSIADOVFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluoro-2-methylphenyl)methyl]-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(4-fluoro-2-methylphenyl)methyl]-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-allyl-4-(4-fluoro-2-methylbenzyl)-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): -0.4883064
• LogD (pH = 7.4): 1.1480641
• Log P: 2.6651726
• 摩尔折射率: 104.6819 cm^3
• 极化性: 40.083195 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: 2.62
• LOG S: -4.06
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4