N-[(1S,2R)-2-aminocyclobutyl]-2-(1H-indol-3-yl)acetamide

• ChemBase ID: 673472
• Molecular Formular: C14H17N3O
• Molecular Mass: 243.30428
• Monoisotopic Mass: 243.13716218
• SMILES: c1(c[nH]c2c1cccc2)CC(=O)N[C@@H]1[C@@H](CC1)N
• Canonical SMILES: O=C(Cc1c[nH]c2c1cccc2)N[C@H]1CC[C@H]1N
• InChI: InChI=1S/C14H17N3O/c15-11-5-6-13(11)17-14(18)7-9-8-16-12-4-2-1-3-10(9)12/h1-4,8,11,13,16H,5-7,15H2,(H,17,18)/t11-,13+/m1/s1
• InChIKey: DTJOCPHUTUGNPX-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-aminocyclobutyl]-2-(1H-indol-3-yl)acetamide
• IUPAC Traditional name: N-[(1S,2R)-2-aminocyclobutyl]-2-(1H-indol-3-yl)acetamide
• Synonyms: N-[(1S*,2R*)-2-aminocyclobutyl]-2-(1H-indol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.642036
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -2.1002207
• LogD (pH = 7.4): -0.9629135
• Log P: 0.85483736
• Molar Refractivity: 70.0022 cm^3
• Polarizability: 28.606722 Å^3
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: -0.12
• LOG S: -2.18
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 3