(1s,5s)-3,7-bis(1H-indole-3-carbonyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one

• ChemBase ID: 222576
• Molecular Formular: C27H26N4O3
• Molecular Mass: 454.52034
• Monoisotopic Mass: 454.20049071
• SMILES: c1(C(=O)N2C[C@@]3(C(=O)[C@](C2)(CN(C(=O)c2c[nH]c4c2cccc4)C3)C)C)c[nH]c2c1cccc2
• Canonical SMILES: O=C1[C@]2(C)CN(C[C@@]1(C)CN(C2)C(=O)c1c[nH]c2c1cccc2)C(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H26N4O3/c1-26-13-30(23(32)19-11-28-21-9-5-3-7-17(19)21)15-27(2,25(26)34)16-31(14-26)24(33)20-12-29-22-10-6-4-8-18(20)22/h3-12,28-29H,13-16H2,1-2H3/t26-,27+
• InChIKey: BJKZXCQGNPWPJP-MKPDMIMOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,5s)-3,7-bis(1H-indole-3-carbonyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one
• IUPAC Traditional name: (1R,5S)-3,7-bis(1H-indole-3-carbonyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one

Database IDs

• PubChem SID: 164278486
• PubChem CID: 39378255

CALCULATED PROPERTIES

• Acid pKa: 13.065382
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.396572
• LogD (pH = 7.4): 3.396576
• Log P: 3.396577
• Molar Refractivity: 129.6858 cm^3
• Polarizability: 51.20614 Å^3
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds