(1S,5R)-N-(3-cyanophenyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase ID: 699042
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: N1(C(=O)Nc2cc(C#N)ccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: N#Cc1cccc(c1)NC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1
• InChI: InChI=1S/C21H23N5O/c22-11-17-2-1-3-19(10-17)24-21(27)26-14-18-4-5-20(26)15-25(13-18)12-16-6-8-23-9-7-16/h1-3,6-10,18,20H,4-5,12-15H2,(H,24,27)/t18-,20+/m0/s1
• InChIKey: MNPNBDFJIVHLNF-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-N-(3-cyanophenyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC Traditional name: (1S,5R)-N-(3-cyanophenyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• Synonyms: (1S*,5R*)-N-(3-cyanophenyl)-3-(4-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.029143
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.32507384
• LogD (pH = 7.4): 1.435665
• Log P: 2.1048653
• Molar Refractivity: 105.4399 cm^3
• Polarizability: 39.82452 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