3-(1,3-benzothiazol-2-yl)-N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]propanamide

• ChemBase ID: 578845
• Molecular Formular: C20H27N3OS
• Molecular Mass: 357.51288
• Monoisotopic Mass: 357.1874835
• SMILES: n1c(sc2c1cccc2)CCC(=O)N[C@@H]1[C@H](NC2CCCCC2)CC1
• Canonical SMILES: O=C(N[C@H]1CC[C@H]1NC1CCCCC1)CCc1nc2c(s1)cccc2
• InChI: InChI=1S/C20H27N3OS/c24-19(12-13-20-23-17-8-4-5-9-18(17)25-20)22-16-11-10-15(16)21-14-6-2-1-3-7-14/h4-5,8-9,14-16,21H,1-3,6-7,10-13H2,(H,22,24)/t15-,16+/m1/s1
• InChIKey: PDFFVLZRTGGWMO-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzothiazol-2-yl)-N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]propanamide
• IUPAC Traditional name: 3-(1,3-benzothiazol-2-yl)-N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]propanamide
• Synonyms: 3-(1,3-benzothiazol-2-yl)-N-[(1S*,2R*)-2-(cyclohexylamino)cyclobutyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.590027
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.22243993
• LogD (pH = 7.4): 0.96952415
• Log P: 3.4383314
• Molar Refractivity: 99.8016 cm^3
• Polarizability: 40.846504 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.16
• LOG S: -4.5
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 6