(1S,5R)-6-(3-chloro-4-methylbenzoyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 792952
• Molecular Formular: C21H24ClN3O
• Molecular Mass: 369.88776
• Monoisotopic Mass: 369.16079008
• SMILES: N1(C(=O)c2cc(c(cc2)C)Cl)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C21H24ClN3O/c1-15-5-7-17(10-20(15)22)21(26)25-12-16-6-8-19(25)14-24(11-16)13-18-4-2-3-9-23-18/h2-5,7,9-10,16,19H,6,8,11-14H2,1H3/t16-,19+/m0/s1
• InChIKey: MXLZPYBCKNZQNY-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(3-chloro-4-methylbenzoyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(3-chloro-4-methylbenzoyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(3-chloro-4-methylbenzoyl)-3-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7015179
• LogD (pH = 7.4): 3.1852403
• Log P: 3.3941827
• Molar Refractivity: 104.5808 cm^3
• Polarizability: 40.281445 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.39
• LOG S: -2.64
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3