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

• ChemBase编号: 469871
• 分子式: C21H29F2N3O
• 平均质量: 377.4712664
• 单一同位素质量: 377.227869
• SMILES: C12(N(CCN(Cc3c(c(c(cc3)C)F)F)C1)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)Cc1ccc(c(c1F)F)C
• InChI: InChI=1S/C21H29F2N3O/c1-4-10-26-11-9-21(8-7-18(26)27)15-25(13-12-24(21)3)14-17-6-5-16(2)19(22)20(17)23/h4-6H,1,7-15H2,2-3H3
• InChIKey: OULXMGUHRVKFSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,3-difluoro-4-methylphenyl)methyl]-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(2,3-difluoro-4-methylphenyl)methyl]-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-allyl-4-(2,3-difluoro-4-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): -0.17651191
• LogD (pH = 7.4): 1.5449793
• Log P: 2.8078747
• 摩尔折射率: 104.8983 cm^3
• 极化性: 39.755344 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: 2.58
• LOG S: -4.15
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4