2-{3-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-ylmethyl]-1H-indol-1-yl}-N-(propan-2-yl)acetamide

• ChemBase ID: 837898
• Molecular Formular: C20H27N3O
• Molecular Mass: 325.44788
• Monoisotopic Mass: 325.2154125
• SMILES: n1(cc(c2c1cccc2)CN1[C@@H]2C[C@@H](C1)CC2)CC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)Cn1cc(c2c1cccc2)CN1C[C@@H]2C[C@@H]1CC2)C
• InChI: InChI=1S/C20H27N3O/c1-14(2)21-20(24)13-23-12-16(18-5-3-4-6-19(18)23)11-22-10-15-7-8-17(22)9-15/h3-6,12,14-15,17H,7-11,13H2,1-2H3,(H,21,24)/t15-,17-/m0/s1
• InChIKey: XAGYJANIHHLHSM-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-ylmethyl]-1H-indol-1-yl}-N-(propan-2-yl)acetamide
• IUPAC Traditional name: 2-{3-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-ylmethyl]indol-1-yl}-N-isopropylacetamide
• Synonyms: 2-{3-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylmethyl]-1H-indol-1-yl}-N-isopropylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.664112
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7404748
• LogD (pH = 7.4): 0.26668355
• Log P: 2.7067535
• Molar Refractivity: 97.107 cm^3
• Polarizability: 38.94264 Å^3
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.13
• LOG S: -4.25
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 5