2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(2,3-dimethyl-1H-indol-5-yl)methyl]acetamide

• ChemBase ID: 501822
• Molecular Formular: C19H25N3O
• Molecular Mass: 311.4213
• Monoisotopic Mass: 311.19976244
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)CN1[C@@H]2C[C@H](C1)CC2)C)C
• Canonical SMILES: O=C(CN1C[C@H]2C[C@@H]1CC2)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C19H25N3O/c1-12-13(2)21-18-6-4-14(8-17(12)18)9-20-19(23)11-22-10-15-3-5-16(22)7-15/h4,6,8,15-16,21H,3,5,7,9-11H2,1-2H3,(H,20,23)/t15-,16+/m1/s1
• InChIKey: ZFEUFZDWPLIZTF-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(2,3-dimethyl-1H-indol-5-yl)methyl]acetamide
• IUPAC Traditional name: 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(2,3-dimethyl-1H-indol-5-yl)methyl]acetamide
• Synonyms: 2-[(1S*,4R*)-2-azabicyclo[2.2.1]hept-2-yl]-N-[(2,3-dimethyl-1H-indol-5-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.744382
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.11291591
• LogD (pH = 7.4): 1.6575797
• Log P: 2.4226773
• Molar Refractivity: 93.2338 cm^3
• Polarizability: 36.934284 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.93
• LOG S: -3.97
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 4