(1S,5R)-3-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 583041
• Molecular Formular: C16H20ClN5OS
• Molecular Mass: 365.8809
• Monoisotopic Mass: 365.10770897
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CCn1ncc(c1)Cl)Cc1ncsc1
• Canonical SMILES: Clc1cnn(c1)CCN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C16H20ClN5OS/c17-13-5-19-21(7-13)4-3-20-6-12-1-2-15(9-20)22(16(12)23)8-14-10-24-11-18-14/h5,7,10-12,15H,1-4,6,8-9H2/t12-,15+/m0/s1
• InChIKey: MWMWDAFNWVCKKJ-SWLSCSKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-[2-(4-chloropyrazol-1-yl)ethyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.40529633
• LogD (pH = 7.4): 1.0532901
• Log P: 1.2462026
• Molar Refractivity: 104.6288 cm^3
• Polarizability: 36.09303 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.16
• LOG S: -2.86
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5