3-[(2,3-difluoro-4-methylphenyl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 856129
• 分子式: C18H25F2N3O
• 平均质量: 337.4074064
• 单一同位素质量: 337.19656888
• SMILES: C12(C(=O)NCCCN1C)CCN(Cc1c(c(c(cc1)C)F)F)CC2
• Canonical SMILES: CN1CCCNC(=O)C21CCN(CC2)Cc1ccc(c(c1F)F)C
• InChI: InChI=1S/C18H25F2N3O/c1-13-4-5-14(16(20)15(13)19)12-23-10-6-18(7-11-23)17(24)21-8-3-9-22(18)2/h4-5H,3,6-12H2,1-2H3,(H,21,24)
• InChIKey: ANQGKVQWKHFYOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,3-difluoro-4-methylphenyl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 3-[(2,3-difluoro-4-methylphenyl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 3-(2,3-difluoro-4-methylbenzyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 12.9219265
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5232589
• LogD (pH = 7.4): 0.66885966
• Log P: 1.7515727
• 摩尔折射率: 91.2655 cm^3
• 极化性: 34.498203 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.11
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2