(2S,4S)-4-amino-1-(1H-indole-3-carbonyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 691111
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c1(C(=O)N2[C@H](C(=O)NC)C[C@@H](C2)N)c[nH]c2c1cccc2
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1c[nH]c2c1cccc2)N
• InChI: InChI=1S/C15H18N4O2/c1-17-14(20)13-6-9(16)8-19(13)15(21)11-7-18-12-5-3-2-4-10(11)12/h2-5,7,9,13,18H,6,8,16H2,1H3,(H,17,20)/t9-,13-/m0/s1
• InChIKey: XCGGXYSCJFPSMX-ZANVPECISA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(1H-indole-3-carbonyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-(1H-indole-3-carbonyl)-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-(1H-indol-3-ylcarbonyl)-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.339093
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -3.3117495
• LogD (pH = 7.4): -2.109687
• Log P: -0.37210867
• 摩尔折射率: 79.0815 cm^3
• 极化性: 31.423132 Å^3
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -1.82
• LOG S: -1.04
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 2