3-[2-(2-chloro-6-fluorophenyl)acetyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 641554
• 分子式: C18H23ClFN3O2
• 平均质量: 367.8455232
• 单一同位素质量: 367.14628289
• SMILES: C12(C(=O)NCCCN1C)CCN(C(=O)Cc1c(F)cccc1Cl)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(C)CCCNC2=O)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C18H23ClFN3O2/c1-22-9-3-8-21-17(25)18(22)6-10-23(11-7-18)16(24)12-13-14(19)4-2-5-15(13)20/h2,4-5H,3,6-12H2,1H3,(H,21,25)
• InChIKey: QWGCYBCACWGWGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-chloro-6-fluorophenyl)acetyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 3-[2-(2-chloro-6-fluorophenyl)acetyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 3-[(2-chloro-6-fluorophenyl)acetyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 12.748394
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1979635
• LogD (pH = 7.4): 0.52211314
• Log P: 1.0362551
• 摩尔折射率: 95.1932 cm^3
• 极化性: 36.51238 Å^3
• 极化表面积: 52.65 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: 1.12
• LOG S: -2.84
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2