(2S,4S)-4-cyclobutaneamido-N-[2-(1H-indol-3-yl)ethyl]-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 777123
• 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)NCCc2c[nH]c3c2cccc3)C[C@H](NC(=O)C2CCC2)C1)C
• Canonical SMILES: CN1C[C@H](C[C@H]1C(=O)NCCc1c[nH]c2c1cccc2)NC(=O)C1CCC1
• InChI: InChI=1S/C21H28N4O2/c1-25-13-16(24-20(26)14-5-4-6-14)11-19(25)21(27)22-10-9-15-12-23-18-8-3-2-7-17(15)18/h2-3,7-8,12,14,16,19,23H,4-6,9-11,13H2,1H3,(H,22,27)(H,24,26)/t16-,19-/m0/s1
• InChIKey: UVPAORVOZOXGLA-LPHOPBHVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-cyclobutaneamido-N-[2-(1H-indol-3-yl)ethyl]-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-cyclobutaneamido-N-[2-(1H-indol-3-yl)ethyl]-1-methylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-[(cyclobutylcarbonyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-1-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.320354
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.37411085
• LogD (pH = 7.4): 1.5233558
• Log P: 1.6031684
• 摩尔折射率: 104.9514 cm^3
• 极化性: 41.958843 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: 0.78
• LOG S: -2.55
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 6