1-cyclopentyl-3-(2-fluorophenyl)-3-{2-oxo-2-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]ethyl}pyrrolidine-2,5-dione

• ChemBase编号: 741394
• 分子式: C26H30FN5O3
• 平均质量: 479.5465032
• 单一同位素质量: 479.23326807
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CCN(c2ncccn2)CCC1)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ncccn1)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1F
• InChI: InChI=1S/C26H30FN5O3/c27-21-10-4-3-9-20(21)26(18-23(34)32(24(26)35)19-7-1-2-8-19)17-22(33)30-13-6-14-31(16-15-30)25-28-11-5-12-29-25/h3-5,9-12,19H,1-2,6-8,13-18H2
• InChIKey: HTCMDEFQUAZCST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-3-(2-fluorophenyl)-3-{2-oxo-2-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]ethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 1-cyclopentyl-3-(2-fluorophenyl)-3-{2-oxo-2-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]ethyl}pyrrolidine-2,5-dione
• 别名: 1-cyclopentyl-3-(2-fluorophenyl)-3-{2-oxo-2-[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]ethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.48331
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2764413
• LogD (pH = 7.4): 2.2785969
• Log P: 2.2786245
• 摩尔折射率: 128.8845 cm^3
• 极化性: 48.75669 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.89
• LOG S: -5.53
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5