3-fluoro-N-({7-[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide

• ChemBase编号: 651193
• 分子式: C26H27FN6O3
• 平均质量: 490.5293832
• 单一同位素质量: 490.21286697
• SMILES: n12c(nnc1CCN(C(=O)CN1C(=O)CC(C1)c1ccccc1)CC2)CNC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)NCc1nnc2n1CCN(CC2)C(=O)CN1CC(CC1=O)c1ccccc1
• InChI: InChI=1S/C26H27FN6O3/c27-21-8-4-7-19(13-21)26(36)28-15-23-30-29-22-9-10-31(11-12-33(22)23)25(35)17-32-16-20(14-24(32)34)18-5-2-1-3-6-18/h1-8,13,20H,9-12,14-17H2,(H,28,36)
• InChIKey: ZWDHIZAQGVPEAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-({7-[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide
• IUPAC传统名: 3-fluoro-N-({7-[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide
• 别名: 3-fluoro-N-({7-[(2-oxo-4-phenyl-1-pyrrolidinyl)acetyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.137264
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.28372002
• LogD (pH = 7.4): 0.28377524
• Log P: 0.28377602
• 摩尔折射率: 132.2902 cm^3
• 极化性: 49.226974 Å^3
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.68
• LOG S: -5.08
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 6