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

• ChemBase ID: 498528
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: N1(C(=O)c2[nH]c3c(c2)cccc3)[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cc2c([nH]1)cccc2)C1CCC1
• InChI: InChI=1S/C21H25N3O2/c25-20(15-5-3-6-15)23-11-14-8-9-17(13-23)24(12-14)21(26)19-10-16-4-1-2-7-18(16)22-19/h1-2,4,7,10,14-15,17,22H,3,5-6,8-9,11-13H2/t14-,17+/m0/s1
• InChIKey: TWIDGNAFKWHDQX-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.322208
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.158465
• LogD (pH = 7.4): 2.1584618
• Log P: 2.1584663
• Molar Refractivity: 100.0367 cm^3
• Polarizability: 39.491447 Å^3
• Polar Surface Area: 56.41 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: 1.02
• LOG S: -2.63
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2