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

• ChemBase ID: 642291
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: c1(cn(c2c1cccc2)CC(=O)N[C@@H]1[C@@H](CC1)N)C(=O)C1CC1
• Canonical SMILES: O=C(Cn1cc(c2c1cccc2)C(=O)C1CC1)N[C@H]1CC[C@H]1N
• InChI: InChI=1S/C18H21N3O2/c19-14-7-8-15(14)20-17(22)10-21-9-13(18(23)11-5-6-11)12-3-1-2-4-16(12)21/h1-4,9,11,14-15H,5-8,10,19H2,(H,20,22)/t14-,15+/m1/s1
• InChIKey: MNNDJLQODQWIFB-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.322593
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6589715
• LogD (pH = 7.4): -0.37487897
• Log P: 1.2561922
• Molar Refractivity: 87.4779 cm^3
• Polarizability: 35.286278 Å^3
• Polar Surface Area: 77.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.0
• LOG S: -2.78
• Polar Surface Area: 77.12 Å^2
• Rotatable Bonds: 5