2-[3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide

• ChemBase编号: 586162
• 分子式: C27H28FN5O3
• 平均质量: 489.5413232
• 单一同位素质量: 489.217618
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1n[nH]c2c1CCCC2)C)c1cc(F)ccc1)Cc1cnccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC(=O)N(Cc2n[nH]c3c2CCCC3)C)CC(=O)N(C1=O)Cc1cccnc1
• InChI: InChI=1S/C27H28FN5O3/c1-32(17-23-21-9-2-3-10-22(21)30-31-23)24(34)13-27(19-7-4-8-20(28)12-19)14-25(35)33(26(27)36)16-18-6-5-11-29-15-18/h4-8,11-12,15H,2-3,9-10,13-14,16-17H2,1H3,(H,30,31)
• InChIKey: NKXUXAAFPRYVHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide
• IUPAC传统名: 2-[3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide
• 别名: 2-[3-(3-fluorophenyl)-2,5-dioxo-1-(3-pyridinylmethyl)-3-pyrrolidinyl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.420823
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1318345
• LogD (pH = 7.4): 2.2027216
• Log P: 2.2037249
• 摩尔折射率: 132.1942 cm^3
• 极化性: 49.936844 Å^3
• 极化表面积: 99.26 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: 5
• 质子供体: 1
• Log P: 1.99
• LOG S: -5.43
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 7