3-(1H-1,3-benzodiazol-1-yl)-N-[(1S,2R)-2-[(2,3-dihydro-1H-inden-2-yl)amino]cyclobutyl]propanamide

• ChemBase ID: 401764
• Molecular Formular: C23H26N4O
• Molecular Mass: 374.47874
• Monoisotopic Mass: 374.21066147
• SMILES: n1cn(c2c1cccc2)CCC(=O)N[C@@H]1[C@H](NC2Cc3c(C2)cccc3)CC1
• Canonical SMILES: O=C(N[C@H]1CC[C@H]1NC1Cc2c(C1)cccc2)CCn1cnc2c1cccc2
• InChI: InChI=1S/C23H26N4O/c28-23(11-12-27-15-24-21-7-3-4-8-22(21)27)26-20-10-9-19(20)25-18-13-16-5-1-2-6-17(16)14-18/h1-8,15,18-20,25H,9-14H2,(H,26,28)/t19-,20+/m1/s1
• InChIKey: VKKDJEIPJCSKRY-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-1-yl)-N-[(1S,2R)-2-[(2,3-dihydro-1H-inden-2-yl)amino]cyclobutyl]propanamide
• IUPAC Traditional name: 3-(1,3-benzodiazol-1-yl)-N-[(1S,2R)-2-(2,3-dihydro-1H-inden-2-ylamino)cyclobutyl]propanamide
• Synonyms: 3-(1H-benzimidazol-1-yl)-N-[(1S*,2R*)-2-(2,3-dihydro-1H-inden-2-ylamino)cyclobutyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.749471
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.55933344
• LogD (pH = 7.4): 0.9609461
• Log P: 2.8886278
• Molar Refractivity: 109.3213 cm^3
• Polarizability: 43.80856 Å^3
• Polar Surface Area: 58.95 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: 2.41
• LOG S: -3.99
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 6