N-[(3R,5S)-1-ethyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-3,5,7-trimethyl-1H-indole-2-carboxamide

• ChemBase编号: 408784
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N[C@@H]1C[C@H](N(C1)CC)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1CC)NC(=O)c1[nH]c2c(c1C)cc(cc2C)C
• InChI: InChI=1S/C21H30N4O2/c1-6-22-20(26)17-10-15(11-25(17)7-2)23-21(27)19-14(5)16-9-12(3)8-13(4)18(16)24-19/h8-9,15,17,24H,6-7,10-11H2,1-5H3,(H,22,26)(H,23,27)/t15-,17+/m1/s1
• InChIKey: FXQCWLVGJJJSNE-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-1-ethyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-3,5,7-trimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[(3R,5S)-1-ethyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-3,5,7-trimethyl-1H-indole-2-carboxamide
• 别名: N-{(3R,5S)-1-ethyl-5-[(ethylamino)carbonyl]pyrrolidin-3-yl}-3,5,7-trimethyl-1H-indole-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.075359
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.8944928
• LogD (pH = 7.4): 2.2511752
• Log P: 2.393725
• 摩尔折射率: 108.7524 cm^3
• 极化性: 42.24513 Å^3
• 极化表面积: 77.23 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: 3
• Log P: 2.82
• LOG S: -4.31
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 5