3-[(2,3-dichloro-6-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 566404
• 分子式: C14H14Cl2FN3O2
• 平均质量: 346.1842632
• 单一同位素质量: 345.04471028
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1c(c(ccc1F)Cl)Cl
• Canonical SMILES: O=C1NC2(C(=O)N1Cc1c(F)ccc(c1Cl)Cl)CCNCC2
• InChI: InChI=1S/C14H14Cl2FN3O2/c15-9-1-2-10(17)8(11(9)16)7-20-12(21)14(19-13(20)22)3-5-18-6-4-14/h1-2,18H,3-7H2,(H,19,22)
• InChIKey: GGQQZDBMIDSUPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,3-dichloro-6-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(2,3-dichloro-6-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dichloro-6-fluorobenzyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.240871
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4978975
• LogD (pH = 7.4): -0.79265696
• Log P: 0.68096966
• 摩尔折射率: 80.5776 cm^3
• 极化性: 31.185352 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: 1.82
• LOG S: -3.28
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 2