(2S,4R)-4-amino-N-methyl-1-(9-methyl-9H-carbazole-3-carbonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 498638
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: N1(C(=O)c2cc3c(n(c4c3cccc4)C)cc2)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc2c(c1)c1ccccc1n2C)N
• InChI: InChI=1S/C20H22N4O2/c1-22-19(25)18-10-13(21)11-24(18)20(26)12-7-8-17-15(9-12)14-5-3-4-6-16(14)23(17)2/h3-9,13,18H,10-11,21H2,1-2H3,(H,22,25)/t13-,18+/m1/s1
• InChIKey: IYVKGGOUXQAIAW-ACJLOTCBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-methyl-1-(9-methyl-9H-carbazole-3-carbonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-methyl-1-(9-methylcarbazole-3-carbonyl)pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N-methyl-1-[(9-methyl-9H-carbazol-3-yl)carbonyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Log P: 0.8704453
• Molar Refractivity: 100.3059 cm^3
• Polarizability: 40.705944 Å^3
• Polar Surface Area: 80.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 15.430461
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0691957
• LogD (pH = 7.4): -0.86713284

供应商提供(Chembridge)

• Log P: 1.6
• LOG S: -4.23
• Polar Surface Area: 80.36 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 2