N-[(3R,5S)-5-(ethylcarbamoyl)-1-(3-methylbut-2-en-1-yl)pyrrolidin-3-yl]-1H-indole-6-carboxamide

• ChemBase编号: 678296
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2cc3[nH]ccc3cc2)C1)CC=C(C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1CC=C(C)C)NC(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C21H28N4O2/c1-4-22-21(27)19-12-17(13-25(19)10-8-14(2)3)24-20(26)16-6-5-15-7-9-23-18(15)11-16/h5-9,11,17,19,23H,4,10,12-13H2,1-3H3,(H,22,27)(H,24,26)/t17-,19+/m1/s1
• InChIKey: ZBBZKUDBKYEFHV-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-(3-methylbut-2-en-1-yl)pyrrolidin-3-yl]-1H-indole-6-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-(3-methylbut-2-en-1-yl)pyrrolidin-3-yl]-1H-indole-6-carboxamide
• 别名: N-[(3R,5S)-5-[(ethylamino)carbonyl]-1-(3-methylbut-2-en-1-yl)pyrrolidin-3-yl]-1H-indole-6-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.705059
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.6956242
• LogD (pH = 7.4): 1.8556856
• Log P: 1.9378977
• 摩尔折射率: 108.1209 cm^3
• 极化性: 42.237747 Å^3
• 极化表面积: 77.23 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: 3
• Log P: 1.78
• LOG S: -3.41
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 6