N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-4-(pyrrolidin-1-yl)butanamide

• ChemBase编号: 352225
• 分子式: C19H26FN3O2
• 平均质量: 347.4270432
• 单一同位素质量: 347.20090531
• SMILES: N1(C(=O)CC(C1)NC(=O)CCCN1CCCC1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)Cc1cccc(c1)F)CCCN1CCCC1
• InChI: InChI=1S/C19H26FN3O2/c20-16-6-3-5-15(11-16)13-23-14-17(12-19(23)25)21-18(24)7-4-10-22-8-1-2-9-22/h3,5-6,11,17H,1-2,4,7-10,12-14H2,(H,21,24)
• InChIKey: OVQVRVKUZZTEHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-4-(pyrrolidin-1-yl)butanamide
• IUPAC传统名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-4-(pyrrolidin-1-yl)butanamide
• 别名: N-[1-(3-fluorobenzyl)-5-oxopyrrolidin-3-yl]-4-pyrrolidin-1-ylbutanamide

理论计算性质

JChem

• Acid pKa: 15.013282
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2862537
• LogD (pH = 7.4): -1.1015748
• Log P: 1.1271803
• 摩尔折射率: 94.7168 cm^3
• 极化性: 36.426914 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.59
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7