(2S,4R)-4-amino-1-(1H-indol-2-ylmethyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 374250
• Molecular Formular: C17H24N4O
• Molecular Mass: 300.39866
• Monoisotopic Mass: 300.19501141
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)N)Cc1[nH]c2c(c1)cccc2
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1Cc1cc2c([nH]1)cccc2)N)C
• InChI: InChI=1S/C17H24N4O/c1-11(2)19-17(22)16-8-13(18)9-21(16)10-14-7-12-5-3-4-6-15(12)20-14/h3-7,11,13,16,20H,8-10,18H2,1-2H3,(H,19,22)/t13-,16+/m1/s1
• InChIKey: KUNMDQHJPURYOG-CJNGLKHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-(1H-indol-2-ylmethyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-(1H-indol-2-ylmethyl)-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-1-(1H-indol-2-ylmethyl)-N-isopropylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.416234
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.1402647
• LogD (pH = 7.4): -0.9767365
• Log P: 0.9646798
• Molar Refractivity: 87.7973 cm^3
• Polarizability: 35.665646 Å^3
• Polar Surface Area: 74.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.36
• LOG S: -2.55
• Polar Surface Area: 74.15 Å^2
• Rotatable Bonds: 4