(1R,5R)-6-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase ID: 442084
• Molecular Formular: C14H24ClN5O2S
• Molecular Mass: 361.89066
• Monoisotopic Mass: 361.13392371
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)CCn1ncc(c1)Cl)N(C)C
• Canonical SMILES: Clc1cnn(c1)CCN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C14H24ClN5O2S/c1-17(2)23(21,22)20-9-12-3-4-14(11-20)18(8-12)5-6-19-10-13(15)7-16-19/h7,10,12,14H,3-6,8-9,11H2,1-2H3/t12-,14-/m1/s1
• InChIKey: CPMILBZEKICEOJ-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC Traditional name: (1R,5R)-6-[2-(4-chloropyrazol-1-yl)ethyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• Synonyms: (1R*,5R*)-6-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2369899
• LogD (pH = 7.4): 0.040452503
• Log P: 0.15423168
• Molar Refractivity: 102.0971 cm^3
• Polarizability: 36.191868 Å^3
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.46
• LOG S: -1.22
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 3