N-[(1S,2R)-2-aminocyclobutyl]-5-methoxy-1H-indole-2-carboxamide

• ChemBase ID: 471254
• Molecular Formular: C14H17N3O2
• Molecular Mass: 259.30368
• Monoisotopic Mass: 259.1320768
• SMILES: c1([nH]c2c(c1)cc(cc2)OC)C(=O)N[C@@H]1[C@@H](CC1)N
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)C(=O)N[C@H]1CC[C@H]1N
• InChI: InChI=1S/C14H17N3O2/c1-19-9-2-4-11-8(6-9)7-13(16-11)14(18)17-12-5-3-10(12)15/h2,4,6-7,10,12,16H,3,5,15H2,1H3,(H,17,18)/t10-,12+/m1/s1
• InChIKey: WUCXSIUEHJRTFO-PWSUYJOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-aminocyclobutyl]-5-methoxy-1H-indole-2-carboxamide
• IUPAC Traditional name: N-[(1S,2R)-2-aminocyclobutyl]-5-methoxy-1H-indole-2-carboxamide
• Synonyms: N-[(1S*,2R*)-2-aminocyclobutyl]-5-methoxy-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.690687
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.3179944
• LogD (pH = 7.4): -1.1804022
• Log P: 0.6370018
• Molar Refractivity: 72.2915 cm^3
• Polarizability: 29.0503 Å^3
• Polar Surface Area: 80.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.14
• LOG S: -2.06
• Polar Surface Area: 80.14 Å^2
• Rotatable Bonds: 3