3-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 607206
• 分子式: C15H17ClFN3O2
• 平均质量: 325.7657832
• 单一同位素质量: 325.0993327
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1c(c(ccc1Cl)C)F
• Canonical SMILES: O=C1NC2(C(=O)N1Cc1c(Cl)ccc(c1F)C)CCNCC2
• InChI: InChI=1S/C15H17ClFN3O2/c1-9-2-3-11(16)10(12(9)17)8-20-13(21)15(19-14(20)22)4-6-18-7-5-15/h2-3,18H,4-8H2,1H3,(H,19,22)
• InChIKey: XKCSJXKSYKDGGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(6-chloro-2-fluoro-3-methylbenzyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.509694
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5889797
• LogD (pH = 7.4): -0.8881614
• Log P: 0.93921113
• 摩尔折射率: 80.814 cm^3
• 极化性: 30.956184 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 1.86
• LOG S: -3.16
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 2