(2S,4R)-4-amino-1-(2,3-dimethyl-1H-indole-5-carbonyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 516802
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: N1(C(=O)c2cc3c(c([nH]c3cc2)C)C)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc2c(c1)c(C)c([nH]2)C)N
• InChI: InChI=1S/C17H22N4O2/c1-9-10(2)20-14-5-4-11(6-13(9)14)17(23)21-8-12(18)7-15(21)16(22)19-3/h4-6,12,15,20H,7-8,18H2,1-3H3,(H,19,22)/t12-,15+/m1/s1
• InChIKey: VFUZNCLKAFJFRY-DOMZBBRYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-(2,3-dimethyl-1H-indole-5-carbonyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-(2,3-dimethyl-1H-indole-5-carbonyl)-N-methylpyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-1-[(2,3-dimethyl-1H-indol-5-yl)carbonyl]-N-methylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.488339
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.5987668
• LogD (pH = 7.4): -1.3967041
• Log P: 0.34087405
• Molar Refractivity: 89.2724 cm^3
• Polarizability: 34.942352 Å^3
• Polar Surface Area: 91.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.87
• LOG S: -2.23
• Polar Surface Area: 91.22 Å^2
• Rotatable Bonds: 2