(3S)-2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

• ChemBase ID: 648683
• Molecular Formular: C18H17N3O3S
• Molecular Mass: 355.41088
• Monoisotopic Mass: 355.09906242
• SMILES: N1(C(=O)Cc2nc(sc2)C)[C@@H](Cc2c([nH]c3c2cccc3)C1)C(=O)O
• Canonical SMILES: Cc1scc(n1)CC(=O)N1Cc2[nH]c3c(c2C[C@H]1C(=O)O)cccc3
• InChI: InChI=1S/C18H17N3O3S/c1-10-19-11(9-25-10)6-17(22)21-8-15-13(7-16(21)18(23)24)12-4-2-3-5-14(12)20-15/h2-5,9,16,20H,6-8H2,1H3,(H,23,24)/t16-/m0/s1
• InChIKey: RJEJYFLHRTVNQB-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• IUPAC Traditional name: (3S)-2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• Synonyms: (3S)-2-[(2-methyl-1,3-thiazol-4-yl)acetyl]-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2420115
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5313925
• LogD (pH = 7.4): -1.1682941
• Log P: 1.5920221
• Molar Refractivity: 92.9744 cm^3
• Polarizability: 36.706646 Å^3
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.66
• LOG S: -3.21
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 3