(1S,5R)-6-(1H-indole-2-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 713030
• Molecular Formular: C25H29N3O
• Molecular Mass: 387.51726
• Monoisotopic Mass: 387.23106256
• SMILES: N1(C(=O)c2[nH]c3c(c2)cccc3)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C25H29N3O/c29-25(24-15-21-10-4-5-11-23(21)26-24)28-17-20-12-13-22(28)18-27(16-20)14-6-9-19-7-2-1-3-8-19/h1-5,7-8,10-11,15,20,22,26H,6,9,12-14,16-18H2/t20-,22+/m0/s1
• InChIKey: MTZWGARSRJGZOU-RBBKRZOGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(1H-indole-2-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(1H-indole-2-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(1H-indol-2-ylcarbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.322391
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0211334
• LogD (pH = 7.4): 2.6610281
• Log P: 4.16491
• Molar Refractivity: 117.7339 cm^3
• Polarizability: 46.437817 Å^3
• Polar Surface Area: 39.34 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: 3.21
• LOG S: -4.77
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 5