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

• ChemBase编号: 786309
• 分子式: C19H25FN4O2
• 平均质量: 360.4258032
• 单一同位素质量: 360.19615428
• SMILES: C1(C(=O)N(Cc2[nH]c3c(c2)cc(cc3)F)C)CN(C(=O)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)N(Cc1cc2c([nH]1)ccc(c2)F)C)C
• InChI: InChI=1S/C19H25FN4O2/c1-22(2)6-7-24-11-14(10-18(24)25)19(26)23(3)12-16-9-13-8-15(20)4-5-17(13)21-16/h4-5,8-9,14,21H,6-7,10-12H2,1-3H3
• InChIKey: XZFIRRICNHYCSE-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]-N-methyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.72259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2869647
• LogD (pH = 7.4): -0.53165066
• Log P: 0.56771094
• 摩尔折射率: 98.6682 cm^3
• 极化性: 38.653614 Å^3
• 极化表面积: 59.65 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: 1
• Log P: 0.47
• LOG S: -2.23
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 6