(1S,5R)-3-(3-phenylpropyl)-6-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 617695
• Molecular Formular: C24H29N5O
• Molecular Mass: 403.51996
• Monoisotopic Mass: 403.23721057
• SMILES: c1(nnc(o1)CN1[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1)c1cnccc1
• Canonical SMILES: c1ccc(cc1)CCCN1C[C@@H]2CC[C@H](C1)N(C2)Cc1nnc(o1)c1cccnc1
• InChI: InChI=1S/C24H29N5O/c1-2-6-19(7-3-1)8-5-13-28-15-20-10-11-22(17-28)29(16-20)18-23-26-27-24(30-23)21-9-4-12-25-14-21/h1-4,6-7,9,12,14,20,22H,5,8,10-11,13,15-18H2/t20-,22+/m0/s1
• InChIKey: MZTZIQPXKMTJTI-RBBKRZOGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(3-phenylpropyl)-6-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-(3-phenylpropyl)-6-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-(3-phenylpropyl)-6-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.7767147
• LogD (pH = 7.4): 0.4933358
• Log P: 2.6512554
• Molar Refractivity: 129.6381 cm^3
• Polarizability: 46.206333 Å^3
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.7
• LOG S: -3.44
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 7