(2S,4S)-4-amino-1-[(6-methoxy-1-methyl-1H-indol-3-yl)methyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 668190
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: c1(cn(c2c1ccc(c2)OC)C)CN1[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1cn(c2c1ccc(c2)OC)C)N
• InChI: InChI=1S/C17H24N4O2/c1-19-17(22)16-6-12(18)10-21(16)9-11-8-20(2)15-7-13(23-3)4-5-14(11)15/h4-5,7-8,12,16H,6,9-10,18H2,1-3H3,(H,19,22)/t12-,16-/m0/s1
• InChIKey: JQIDYRFGAHJELF-LRDDRELGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-[(6-methoxy-1-methyl-1H-indol-3-yl)methyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-[(6-methoxy-1-methylindol-3-yl)methyl]-N-methylpyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-1-[(6-methoxy-1-methyl-1H-indol-3-yl)methyl]-N-methylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.615894
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0080433
• LogD (pH = 7.4): -1.6180006
• Log P: 0.33730048
• Molar Refractivity: 90.1123 cm^3
• Polarizability: 36.233532 Å^3
• Polar Surface Area: 72.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.04
• LOG S: -2.4
• Polar Surface Area: 72.52 Å^2
• Rotatable Bonds: 4