(2S,4S)-4-cyclobutaneamido-N-ethyl-1-(1H-indol-5-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 753375
• 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)C2CCC2)C1)Cc1cc2c([nH]cc2)cc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc2c(c1)cc[nH]2)NC(=O)C1CCC1
• InChI: InChI=1S/C21H28N4O2/c1-2-22-21(27)19-11-17(24-20(26)15-4-3-5-15)13-25(19)12-14-6-7-18-16(10-14)8-9-23-18/h6-10,15,17,19,23H,2-5,11-13H2,1H3,(H,22,27)(H,24,26)/t17-,19-/m0/s1
• InChIKey: YZJQHSNTYAJSIV-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-cyclobutaneamido-N-ethyl-1-(1H-indol-5-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-cyclobutaneamido-N-ethyl-1-(1H-indol-5-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-[(cyclobutylcarbonyl)amino]-N-ethyl-1-(1H-indol-5-ylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.393877
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.19665803
• LogD (pH = 7.4): 1.5357883
• Log P: 1.6713151
• 摩尔折射率: 104.945 cm^3
• 极化性: 41.956306 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: 0.72
• LOG S: -2.5
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 6