1-[2-(dimethylamino)ethyl]-N-[(5-fluoro-1H-indol-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 584081
• 分子式: C18H23FN4O2
• 平均质量: 346.3992232
• 单一同位素质量: 346.18050422
• SMILES: N1(C(=O)CC(C(=O)NCc2[nH]c3c(c2)cc(cc3)F)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)NCc1cc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C18H23FN4O2/c1-22(2)5-6-23-11-13(9-17(23)24)18(25)20-10-15-8-12-7-14(19)3-4-16(12)21-15/h3-4,7-8,13,21H,5-6,9-11H2,1-2H3,(H,20,25)
• InChIKey: NBILGSQBTRTPFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-N-[(5-fluoro-1H-indol-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-N-[(5-fluoro-1H-indol-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-N-[(5-fluoro-1H-indol-2-yl)methyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.8758335
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.5106406
• LogD (pH = 7.4): -0.7553267
• Log P: 0.34403488
• 摩尔折射率: 93.7715 cm^3
• 极化性: 36.815044 Å^3
• 极化表面积: 68.44 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: 3
• 质子供体: 2
• Log P: 0.18
• LOG S: -3.19
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 6