2-(dimethylamino)-8-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 647190
• 分子式: C18H25FN4O3
• 平均质量: 364.4145032
• 单一同位素质量: 364.1910689
• SMILES: C1(=NC2(C(=O)N1)CCN(Cc1c(cc(c(c1)OC)OC)F)CC2)N(C)C
• Canonical SMILES: COc1cc(CN2CCC3(CC2)N=C(NC3=O)N(C)C)c(cc1OC)F
• InChI: InChI=1S/C18H25FN4O3/c1-22(2)17-20-16(24)18(21-17)5-7-23(8-6-18)11-12-9-14(25-3)15(26-4)10-13(12)19/h9-10H,5-8,11H2,1-4H3,(H,20,21,24)
• InChIKey: JVMHRTCZXBJDGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-8-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 2-(dimethylamino)-8-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 2-(dimethylamino)-8-(2-fluoro-4,5-dimethoxybenzyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 12.776811
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.14414
• LogD (pH = 7.4): 0.6739136
• Log P: 0.965979
• 摩尔折射率: 96.5409 cm^3
• 极化性: 36.643303 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.93
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5