(1R,5R)-N-(3-cyanophenyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 381923
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: N1(C(=O)Nc2cc(C#N)ccc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: N#Cc1cccc(c1)NC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1
• InChI: InChI=1S/C21H23N5O/c22-11-16-4-3-6-18(10-16)24-21(27)26-13-17-7-8-20(15-26)25(12-17)14-19-5-1-2-9-23-19/h1-6,9-10,17,20H,7-8,12-15H2,(H,24,27)/t17-,20-/m1/s1
• InChIKey: OWTFGLQAXNCHSM-YLJYHZDGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-N-(3-cyanophenyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1R,5R)-N-(3-cyanophenyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1R*,5R*)-N-(3-cyanophenyl)-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.049361
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.58970916
• LogD (pH = 7.4): 2.0127888
• Log P: 2.1863372
• Molar Refractivity: 104.9177 cm^3
• Polarizability: 39.825623 Å^3
• Polar Surface Area: 72.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.7
• LOG S: -2.25
• Polar Surface Area: 72.26 Å^2
• Rotatable Bonds: 3