3-(2-amino-1,3-thiazol-4-yl)-N-[(1S,2R)-2-(cycloheptylamino)cyclobutyl]propanamide

• ChemBase ID: 531198
• Molecular Formular: C17H28N4OS
• Molecular Mass: 336.49542
• Monoisotopic Mass: 336.19838254
• SMILES: n1c(scc1CCC(=O)N[C@@H]1[C@H](NC2CCCCCC2)CC1)N
• Canonical SMILES: O=C(N[C@H]1CC[C@H]1NC1CCCCCC1)CCc1csc(n1)N
• InChI: InChI=1S/C17H28N4OS/c18-17-20-13(11-23-17)7-10-16(22)21-15-9-8-14(15)19-12-5-3-1-2-4-6-12/h11-12,14-15,19H,1-10H2,(H2,18,20)(H,21,22)/t14-,15+/m1/s1
• InChIKey: BEVSHZVZDREAGR-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-N-[(1S,2R)-2-(cycloheptylamino)cyclobutyl]propanamide
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-N-[(1S,2R)-2-(cycloheptylamino)cyclobutyl]propanamide
• Synonyms: 3-(2-amino-1,3-thiazol-4-yl)-N-[(1S*,2R*)-2-(cycloheptylamino)cyclobutyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.523245
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0159122
• LogD (pH = 7.4): -0.26651594
• Log P: 2.2650964
• Molar Refractivity: 92.8648 cm^3
• Polarizability: 36.30136 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.51
• LOG S: -2.94
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 6