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

• ChemBase编号: 701751
• 分子式: C17H23F2N3O
• 平均质量: 323.3808264
• 单一同位素质量: 323.18091881
• SMILES: C12(C(=O)NCCCN1C)CCN(CC2)Cc1cc(c(cc1)F)F
• Canonical SMILES: CN1CCCNC(=O)C21CCN(CC2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H23F2N3O/c1-21-8-2-7-20-16(23)17(21)5-9-22(10-6-17)12-13-3-4-14(18)15(19)11-13/h3-4,11H,2,5-10,12H2,1H3,(H,20,23)
• InChIKey: LTJGURABTURHNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.169463
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1561675
• LogD (pH = 7.4): 0.09770237
• Log P: 1.2381513
• 摩尔折射率: 86.2243 cm^3
• 极化性: 32.738873 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: 1.24
• LOG S: -2.62
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2