(2S,4R)-1-benzyl-4-{[(9-ethyl-9H-carbazol-3-yl)methyl]amino}-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 559643
• Molecular Formular: C28H32N4O
• Molecular Mass: 440.57988
• Monoisotopic Mass: 440.25761166
• SMILES: n1(c2c(c3c1cccc3)cc(cc2)CN[C@@H]1C[C@H](N(C1)Cc1ccccc1)C(=O)NC)CC
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1)NCc1ccc2c(c1)c1ccccc1n2CC
• InChI: InChI=1S/C28H32N4O/c1-3-32-25-12-8-7-11-23(25)24-15-21(13-14-26(24)32)17-30-22-16-27(28(33)29-2)31(19-22)18-20-9-5-4-6-10-20/h4-15,22,27,30H,3,16-19H2,1-2H3,(H,29,33)/t22-,27+/m1/s1
• InChIKey: DHIRSUKFCQBXRR-AMGIVPHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-benzyl-4-{[(9-ethyl-9H-carbazol-3-yl)methyl]amino}-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-benzyl-4-{[(9-ethylcarbazol-3-yl)methyl]amino}-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4R)-1-benzyl-4-{[(9-ethyl-9H-carbazol-3-yl)methyl]amino}-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.96612
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7852195
• LogD (pH = 7.4): 2.1600409
• Log P: 4.027711
• Molar Refractivity: 134.1126 cm^3
• Polarizability: 54.646526 Å^3
• Polar Surface Area: 49.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 5.11
• LOG S: -4.55
• Polar Surface Area: 49.3 Å^2
• Rotatable Bonds: 6