N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-4-(morpholin-4-yl)butanamide

• ChemBase编号: 752904
• 分子式: C20H28FN3O3
• 平均质量: 377.4530232
• 单一同位素质量: 377.21146999
• SMILES: N1(C(=O)CC(C1)NC(=O)CCCN1CCOCC1)CCc1ccc(F)cc1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)CCc1ccc(cc1)F)CCCN1CCOCC1
• InChI: InChI=1S/C20H28FN3O3/c21-17-5-3-16(4-6-17)7-9-24-15-18(14-20(24)26)22-19(25)2-1-8-23-10-12-27-13-11-23/h3-6,18H,1-2,7-15H2,(H,22,25)
• InChIKey: RGTGSUALXFLXFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-4-(morpholin-4-yl)butanamide
• IUPAC传统名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-4-(morpholin-4-yl)butanamide
• 别名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-4-morpholin-4-ylbutanamide

理论计算性质

JChem

• Acid pKa: 15.249308
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0176306
• LogD (pH = 7.4): 0.532717
• Log P: 0.79154366
• 摩尔折射率: 101.0053 cm^3
• 极化性: 38.983345 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.29
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8