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

• ChemBase ID: 504278
• Molecular Formular: C16H24ClN5O2
• Molecular Mass: 353.84706
• Monoisotopic Mass: 353.16185271
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C(=O)CCn3ncc(c3)Cl)C[C@H](C1)CC2
• Canonical SMILES: Clc1cnn(c1)CCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C16H24ClN5O2/c1-19(2)16(24)20-8-12-3-4-14(11-20)22(9-12)15(23)5-6-21-10-13(17)7-18-21/h7,10,12,14H,3-6,8-9,11H2,1-2H3/t12-,14+/m0/s1
• InChIKey: WPTBPOGSUZCVPJ-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.11844744
• LogD (pH = 7.4): 0.118462585
• Log P: 0.11846278
• Molar Refractivity: 102.7786 cm^3
• Polarizability: 35.157692 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: 3
• H Donor: 0
• Log P: 1.5
• LOG S: -3.06
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 3