N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]-5-methoxy-1H-indole-2-carboxamide

• ChemBase ID: 439804
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: c1([nH]c2c(c1)cc(cc2)OC)C(=O)N[C@@H]1[C@H](NC2CCCCC2)CC1
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)C(=O)N[C@H]1CC[C@H]1NC1CCCCC1
• InChI: InChI=1S/C20H27N3O2/c1-25-15-7-8-16-13(11-15)12-19(22-16)20(24)23-18-10-9-17(18)21-14-5-3-2-4-6-14/h7-8,11-12,14,17-18,21-22H,2-6,9-10H2,1H3,(H,23,24)/t17-,18+/m1/s1
• InChIKey: BIIZKWIMTNIOKC-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]-5-methoxy-1H-indole-2-carboxamide
• IUPAC Traditional name: N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]-5-methoxy-1H-indole-2-carboxamide
• Synonyms: N-[(1S*,2R*)-2-(cyclohexylamino)cyclobutyl]-5-methoxy-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.691301
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.3469053
• LogD (pH = 7.4): 0.40046954
• Log P: 2.8688529
• Molar Refractivity: 98.0803 cm^3
• Polarizability: 39.38114 Å^3
• Polar Surface Area: 66.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.43
• LOG S: -4.62
• Polar Surface Area: 66.15 Å^2
• Rotatable Bonds: 5