N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-2-[N-(3-methylphenyl)methanesulfonamido]acetamide

• ChemBase ID: 818947
• Molecular Formular: C19H29N3O3S
• Molecular Mass: 379.51686
• Monoisotopic Mass: 379.1929628
• SMILES: S(=O)(=O)(N(CC(=O)N[C@@H]1[C@H](NC2CCCC2)CC1)c1cc(ccc1)C)C
• Canonical SMILES: O=C(CN(S(=O)(=O)C)c1cccc(c1)C)N[C@H]1CC[C@H]1NC1CCCC1
• InChI: InChI=1S/C19H29N3O3S/c1-14-6-5-9-16(12-14)22(26(2,24)25)13-19(23)21-18-11-10-17(18)20-15-7-3-4-8-15/h5-6,9,12,15,17-18,20H,3-4,7-8,10-11,13H2,1-2H3,(H,21,23)/t17-,18+/m1/s1
• InChIKey: OSNKJUCLCUAGBL-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-2-[N-(3-methylphenyl)methanesulfonamido]acetamide
• IUPAC Traditional name: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-2-[N-(3-methylphenyl)methanesulfonamido]acetamide
• Synonyms: N~1~-[(1S*,2R*)-2-(cyclopentylamino)cyclobutyl]-N~2~-(3-methylphenyl)-N~2~-(methylsulfonyl)glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.796255
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7176214
• LogD (pH = 7.4): -0.91734886
• Log P: 1.4938293
• Molar Refractivity: 101.5016 cm^3
• Polarizability: 40.781418 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.5
• LOG S: -3.25
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6