(1R,5R)-N-(4-chloro-2-methylphenyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 371776
• Molecular Formular: C16H22ClN3O
• Molecular Mass: 307.81838
• Monoisotopic Mass: 307.14514002
• SMILES: N1(C(=O)Nc2c(cc(cc2)Cl)C)C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: Clc1ccc(c(c1)C)NC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C
• InChI: InChI=1S/C16H22ClN3O/c1-11-7-13(17)4-6-15(11)18-16(21)20-9-12-3-5-14(10-20)19(2)8-12/h4,6-7,12,14H,3,5,8-10H2,1-2H3,(H,18,21)/t12-,14-/m1/s1
• InChIKey: SDABKTCSKLJTBT-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-N-(4-chloro-2-methylphenyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1R,5R)-N-(4-chloro-2-methylphenyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1R*,5R*)-N-(4-chloro-2-methylphenyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5583
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.011258214
• LogD (pH = 7.4): 1.7409467
• Log P: 2.8594346
• Molar Refractivity: 87.1086 cm^3
• Polarizability: 32.932934 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.97
• LOG S: -3.98
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 1