N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-4-(1H-indol-3-yl)butanamide

• ChemBase ID: 843371
• Molecular Formular: C21H29N3O
• Molecular Mass: 339.47446
• Monoisotopic Mass: 339.23106256
• SMILES: [nH]1cc(c2c1cccc2)CCCC(=O)N[C@@H]1[C@H](NC2CCCC2)CC1
• Canonical SMILES: O=C(N[C@H]1CC[C@H]1NC1CCCC1)CCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H29N3O/c25-21(24-20-13-12-19(20)23-16-7-1-2-8-16)11-5-6-15-14-22-18-10-4-3-9-17(15)18/h3-4,9-10,14,16,19-20,22-23H,1-2,5-8,11-13H2,(H,24,25)/t19-,20+/m1/s1
• InChIKey: IKVLEZNTXUNGJV-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-4-(1H-indol-3-yl)butanamide
• IUPAC Traditional name: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-4-(1H-indol-3-yl)butanamide
• Synonyms: N-[(1S*,2R*)-2-(cyclopentylamino)cyclobutyl]-4-(1H-indol-3-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.804589
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.3198009
• LogD (pH = 7.4): 1.120014
• Log P: 3.531257
• Molar Refractivity: 100.392 cm^3
• Polarizability: 40.791946 Å^3
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.64
• LOG S: -3.93
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 7