N-(1,4-dioxan-2-ylmethyl)-2-[3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methylacetamide

• ChemBase编号: 611328
• 分子式: C24H26FN3O5
• 平均质量: 455.4787432
• 单一同位素质量: 455.18564917
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CC1OCCOC1)C)c1cc(F)ccc1)Cc1cnccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC(=O)N(CC2COCCO2)C)CC(=O)N(C1=O)Cc1cccnc1
• InChI: InChI=1S/C24H26FN3O5/c1-27(15-20-16-32-8-9-33-20)21(29)11-24(18-5-2-6-19(25)10-18)12-22(30)28(23(24)31)14-17-4-3-7-26-13-17/h2-7,10,13,20H,8-9,11-12,14-16H2,1H3
• InChIKey: ACNAWVLMVWPFJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-2-[3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methylacetamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-2-[3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methylacetamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-2-[3-(3-fluorophenyl)-2,5-dioxo-1-(3-pyridinylmethyl)-3-pyrrolidinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.562899
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5997608
• LogD (pH = 7.4): 0.67053723
• Log P: 0.6715392
• 摩尔折射率: 116.6909 cm^3
• 极化性: 45.128963 Å^3
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.69
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 7