butyl (1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate

• ChemBase ID: 427700
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(C(=O)OCCCC)C[C@H](C1)CC2
• Canonical SMILES: CCCCOC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C18H25N3O3/c1-2-3-9-24-18(23)21-12-14-6-7-16(21)13-20(11-14)17(22)15-5-4-8-19-10-15/h4-5,8,10,14,16H,2-3,6-7,9,11-13H2,1H3/t14-,16+/m0/s1
• InChIKey: OITLVDNMBGCQQU-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl (1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
• IUPAC Traditional name: butyl (1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
• Synonyms: butyl (1S*,5R*)-3-(3-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6359175
• LogD (pH = 7.4): 1.6407934
• Log P: 1.640856
• Molar Refractivity: 90.4128 cm^3
• Polarizability: 34.830532 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.06
• LOG S: -2.52
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 5