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

• ChemBase ID: 558156
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: N1(C(=O)c2cc3[nH]ccc3cc2)[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)c1ccc2c(c1)[nH]cc2)C1CCC1
• InChI: InChI=1S/C21H25N3O2/c25-20(16-2-1-3-16)23-11-14-4-7-18(13-23)24(12-14)21(26)17-6-5-15-8-9-22-19(15)10-17/h5-6,8-10,14,16,18,22H,1-4,7,11-13H2/t14-,18+/m0/s1
• InChIKey: OGBSLJGNHVYQBC-KBXCAEBGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.052591
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2384636
• LogD (pH = 7.4): 2.238465
• Log P: 2.238465
• Molar Refractivity: 100.1592 cm^3
• Polarizability: 39.48668 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: 1.39
• LOG S: -2.95
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2