(1S,5R)-3-[(1-methyl-1H-indol-6-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase ID: 559220
• Molecular Formular: C18H23N3O
• Molecular Mass: 297.39472
• Monoisotopic Mass: 297.18411237
• SMILES: C1(=O)N[C@@H]2CN(C[C@H]1CCC2)Cc1cc2n(ccc2cc1)C
• Canonical SMILES: O=C1N[C@H]2CCC[C@@H]1CN(C2)Cc1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C18H23N3O/c1-20-8-7-14-6-5-13(9-17(14)20)10-21-11-15-3-2-4-16(12-21)19-18(15)22/h5-9,15-16H,2-4,10-12H2,1H3,(H,19,22)/t15-,16+/m1/s1
• InChIKey: MPKMLVZAHRYLIY-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(1-methyl-1H-indol-6-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC Traditional name: (1S,5R)-3-[(1-methylindol-6-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• Synonyms: (1S*,5R*)-3-[(1-methyl-1H-indol-6-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.668946
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0115665
• LogD (pH = 7.4): 0.55573046
• Log P: 2.215643
• Molar Refractivity: 87.8329 cm^3
• Polarizability: 35.1673 Å^3
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.41
• LOG S: -2.57
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 2