(2S)-2-acetamido-3-(1H-imidazol-4-yl)-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)propanamide

• ChemBase ID: 548556
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: [nH]1c2c(c3c1ccc(c3)CNC(=O)[C@@H](NC(=O)C)Cc1nc[nH]c1)CCCC2
• Canonical SMILES: CC(=O)N[C@H](C(=O)NCc1ccc2c(c1)c1CCCCc1[nH]2)Cc1c[nH]cn1
• InChI: InChI=1S/C21H25N5O2/c1-13(27)25-20(9-15-11-22-12-24-15)21(28)23-10-14-6-7-19-17(8-14)16-4-2-3-5-18(16)26-19/h6-8,11-12,20,26H,2-5,9-10H2,1H3,(H,22,24)(H,23,28)(H,25,27)/t20-/m0/s1
• InChIKey: WIGOOWMPLBYREA-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-acetamido-3-(1H-imidazol-4-yl)-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)propanamide
• IUPAC Traditional name: (2S)-2-acetamido-3-(1H-imidazol-4-yl)-N-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)propanamide
• Synonyms: N-acetyl-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)-L-histidinamide

CALCULATED PROPERTIES

JChem

• Polarizability: 41.87635 Å^3
• Polar Surface Area: 102.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.439147
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 0.4818256
• LogD (pH = 7.4): 1.2138565
• Log P: 1.2641315
• Molar Refractivity: 106.8688 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 102.67 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 4
• Log P: 1.51
• LOG S: -3.26