(1R,2S,9R)-11-(1H-indole-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

• ChemBase ID: 707605
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: c1(C(=O)N2C[C@@H]3[C@H]4N(C(=O)CCC4)C[C@@H](C2)C3)[nH]c2c(c1)cccc2
• Canonical SMILES: O=C1CCC[C@@H]2N1C[C@@H]1C[C@@H]2CN(C1)C(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C20H23N3O2/c24-19-7-3-6-18-15-8-13(11-23(18)19)10-22(12-15)20(25)17-9-14-4-1-2-5-16(14)21-17/h1-2,4-5,9,13,15,18,21H,3,6-8,10-12H2/t13?,15?,18-/m0/s1
• InChIKey: GCRZYSRCIRVAIZ-RWKZGTHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,9R)-11-(1H-indole-2-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• IUPAC Traditional name: (1R,2S,9R)-11-(1H-indole-2-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• Synonyms: (1R,5R,11aS)-3-(1H-indol-2-ylcarbonyl)decahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.329276
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2656254
• LogD (pH = 7.4): 1.2656215
• Log P: 1.265626
• Molar Refractivity: 95.542 cm^3
• Polarizability: 37.64853 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: -0.08
• LOG S: -2.9
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 1