ethyl 3-[2-(2-{[(4-fluorophenyl)methyl]amino}ethyl)-5-oxopyrrolidin-1-yl]propanoate

• ChemBase编号: 392501
• 分子式: C18H25FN2O3
• 平均质量: 336.4011032
• 单一同位素质量: 336.18492089
• SMILES: N1(C(=O)CCC1CCNCc1ccc(F)cc1)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCN1C(CCNCc2ccc(cc2)F)CCC1=O
• InChI: InChI=1S/C18H25FN2O3/c1-2-24-18(23)10-12-21-16(7-8-17(21)22)9-11-20-13-14-3-5-15(19)6-4-14/h3-6,16,20H,2,7-13H2,1H3
• InChIKey: PKMVKYRXKPHIRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[2-(2-{[(4-fluorophenyl)methyl]amino}ethyl)-5-oxopyrrolidin-1-yl]propanoate
• IUPAC传统名: ethyl 3-[2-(2-{[(4-fluorophenyl)methyl]amino}ethyl)-5-oxopyrrolidin-1-yl]propanoate
• 别名: ethyl 3-(2-{2-[(4-fluorobenzyl)amino]ethyl}-5-oxo-1-pyrrolidinyl)propanoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6870055
• LogD (pH = 7.4): -0.58330256
• Log P: 1.4842633
• 摩尔折射率: 89.5453 cm^3
• 极化性: 34.88055 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -2.74
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8