N-[(3S,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-1-methyl-1H-indole-6-carboxamide

• ChemBase编号: 580657
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: [C@@H]1(N(C[C@@H](NC(=O)c2cc3n(ccc3cc2)C)C1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1ccc2c(c1)n(C)cc2)CC
• InChI: InChI=1S/C20H28N4O2/c1-5-24(6-2)20(26)18-12-16(13-23(18)4)21-19(25)15-8-7-14-9-10-22(3)17(14)11-15/h7-11,16,18H,5-6,12-13H2,1-4H3,(H,21,25)/t16-,18-/m0/s1
• InChIKey: BSYZSJGWWWVUJV-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-1-methyl-1H-indole-6-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-1-methylindole-6-carboxamide
• 别名: N-{(3S,5S)-5-[(diethylamino)carbonyl]-1-methylpyrrolidin-3-yl}-1-methyl-1H-indole-6-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.056619
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.06720007
• LogD (pH = 7.4): 1.252575
• Log P: 1.3808117
• 摩尔折射率: 103.5447 cm^3
• 极化性: 40.550747 Å^3
• 极化表面积: 57.58 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: 1
• Log P: 1.12
• LOG S: -2.76
• 极化表面积: 57.58 Å^2
• 可自由旋转的化学键: 5