N-[(1R,3R)-3-aminocyclopentyl]-2-(3-butanoyl-1H-indol-1-yl)acetamide

• ChemBase ID: 446320
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: n1(cc(c2c1cccc2)C(=O)CCC)CC(=O)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: CCCC(=O)c1cn(c2c1cccc2)CC(=O)N[C@@H]1CC[C@H](C1)N
• InChI: InChI=1S/C19H25N3O2/c1-2-5-18(23)16-11-22(17-7-4-3-6-15(16)17)12-19(24)21-14-9-8-13(20)10-14/h3-4,6-7,11,13-14H,2,5,8-10,12,20H2,1H3,(H,21,24)/t13-,14-/m1/s1
• InChIKey: QOGVYSLLDRPVFJ-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,3R)-3-aminocyclopentyl]-2-(3-butanoyl-1H-indol-1-yl)acetamide
• IUPAC Traditional name: N-[(1R,3R)-3-aminocyclopentyl]-2-(3-butanoylindol-1-yl)acetamide
• Synonyms: N-[(1R*,3R*)-3-aminocyclopentyl]-2-(3-butyryl-1H-indol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.508182
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3373177
• LogD (pH = 7.4): -0.7881815
• Log P: 1.6814603
• Molar Refractivity: 94.172 cm^3
• Polarizability: 37.864765 Å^3
• Polar Surface Area: 77.12 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: 1.09
• LOG S: -2.52
• Polar Surface Area: 77.12 Å^2
• Rotatable Bonds: 6