(1R,5R)-3-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 686970
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C19H25N5O/c1-2-10-22-11-15-8-9-17(22)13-23(12-15)19(25)18-14-24(21-20-18)16-6-4-3-5-7-16/h3-7,14-15,17H,2,8-13H2,1H3/t15-,17-/m1/s1
• InChIKey: ZIQRASNXNIEDRM-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-3-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-3-(1-phenyl-1,2,3-triazole-4-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-3-[(1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.3323075
• LogD (pH = 7.4): 1.3865384
• Log P: 2.6585674
• Molar Refractivity: 98.4206 cm^3
• Polarizability: 37.853336 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.79
• LOG S: -3.2
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4