(2S,4R)-4-amino-N-[(5-methoxy-1H-indol-2-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase ID: 635304
• Molecular Formular: C15H20N4O2
• Molecular Mass: 288.3449
• Monoisotopic Mass: 288.1586259
• SMILES: [nH]1c(cc2c1ccc(c2)OC)CNC(=O)[C@H]1NC[C@@H](C1)N
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)CNC(=O)[C@H]1NC[C@@H](C1)N
• InChI: InChI=1S/C15H20N4O2/c1-21-12-2-3-13-9(5-12)4-11(19-13)8-18-15(20)14-6-10(16)7-17-14/h2-5,10,14,17,19H,6-8,16H2,1H3,(H,18,20)/t10-,14+/m1/s1
• InChIKey: XGXDZGXKBZHABU-YGRLFVJLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-[(5-methoxy-1H-indol-2-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-[(5-methoxy-1H-indol-2-yl)methyl]pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N-[(5-methoxy-1H-indol-2-yl)methyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.082471
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -4.7706656
• LogD (pH = 7.4): -2.640361
• Log P: -0.3494224
• Molar Refractivity: 79.7984 cm^3
• Polarizability: 32.62805 Å^3
• Polar Surface Area: 92.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: -0.57
• LOG S: -2.13
• Polar Surface Area: 92.17 Å^2
• Rotatable Bonds: 4