(1S,6R)-9-(5-chloro-3-phenyl-1H-indole-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane

• ChemBase ID: 576198
• Molecular Formular: C22H22ClN3O
• Molecular Mass: 379.88258
• Monoisotopic Mass: 379.14514002
• SMILES: c1(C(=O)N2[C@@H]3CC[C@H]2CNCC3)c(c2c([nH]1)ccc(c2)Cl)c1ccccc1
• Canonical SMILES: Clc1ccc2c(c1)c(c1ccccc1)c([nH]2)C(=O)N1[C@H]2CCNC[C@@H]1CC2
• InChI: InChI=1S/C22H22ClN3O/c23-15-6-9-19-18(12-15)20(14-4-2-1-3-5-14)21(25-19)22(27)26-16-7-8-17(26)13-24-11-10-16/h1-6,9,12,16-17,24-25H,7-8,10-11,13H2/t16-,17+/m1/s1
• InChIKey: GRWNNBDKDLKBLK-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-(5-chloro-3-phenyl-1H-indole-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane
• IUPAC Traditional name: (1S,6R)-9-(5-chloro-3-phenyl-1H-indole-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane
• Synonyms: (1S*,6R*)-9-[(5-chloro-3-phenyl-1H-indol-2-yl)carbonyl]-3,9-diazabicyclo[4.2.1]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.2674055
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.66358143
• LogD (pH = 7.4): 2.2610846
• Log P: 3.5906343
• Molar Refractivity: 108.337 cm^3
• Polarizability: 44.188538 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.5
• LOG S: -4.11
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 2