N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-7-fluoro-3-methyl-1H-indole-2-carboxamide

• ChemBase编号: 413182
• 分子式: C20H27FN4O2
• 平均质量: 374.4523832
• 单一同位素质量: 374.21180434
• SMILES: c1([nH]c2c(c1C)cccc2F)C(=O)N[C@@H]1C[C@H](N(C1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1[nH]c2c(c1C)cccc2F)CC
• InChI: InChI=1S/C20H27FN4O2/c1-5-25(6-2)20(27)16-10-13(11-24(16)4)22-19(26)17-12(3)14-8-7-9-15(21)18(14)23-17/h7-9,13,16,23H,5-6,10-11H2,1-4H3,(H,22,26)/t13-,16+/m1/s1
• InChIKey: JEWBNPPBUNXYPV-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-7-fluoro-3-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-7-fluoro-3-methyl-1H-indole-2-carboxamide
• 别名: N-{(3R,5S)-5-[(diethylamino)carbonyl]-1-methylpyrrolidin-3-yl}-7-fluoro-3-methyl-1H-indole-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.865284
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.24979587
• LogD (pH = 7.4): 1.595237
• Log P: 1.73326
• 摩尔折射率: 103.7831 cm^3
• 极化性: 40.21883 Å^3
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.85
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 5