(2S,4S)-4-amino-N,N-diethyl-1-(2,3,4,9-tetrahydro-1H-carbazole-6-carbonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 763811
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)N)C(=O)c1cc2c3c([nH]c2cc1)CCCC3
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccc2c(c1)c1CCCCc1[nH]2)N)CC
• InChI: InChI=1S/C22H30N4O2/c1-3-25(4-2)22(28)20-12-15(23)13-26(20)21(27)14-9-10-19-17(11-14)16-7-5-6-8-18(16)24-19/h9-11,15,20,24H,3-8,12-13,23H2,1-2H3/t15-,20-/m0/s1
• InChIKey: NLRBFCBZHIGNDS-YWZLYKJASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N,N-diethyl-1-(2,3,4,9-tetrahydro-1H-carbazole-6-carbonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N,N-diethyl-1-(6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl)pyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-N,N-diethyl-1-(2,3,4,9-tetrahydro-1H-carbazol-6-ylcarbonyl)pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.80864
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.158109
• LogD (pH = 7.4): 0.043957114
• Log P: 1.7815312
• Molar Refractivity: 110.9891 cm^3
• Polarizability: 43.42477 Å^3
• Polar Surface Area: 82.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.23
• LOG S: -3.04
• Polar Surface Area: 82.43 Å^2
• Rotatable Bonds: 4