(1R,5R)-N,N-dimethyl-6-[4-(piperidin-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 630315
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: N1(C(=O)c2ccc(N3CCCCC3)cc2)[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(cc1)N1CCCCC1)N(C)C
• InChI: InChI=1S/C22H32N4O2/c1-23(2)22(28)25-14-17-6-9-20(16-25)26(15-17)21(27)18-7-10-19(11-8-18)24-12-4-3-5-13-24/h7-8,10-11,17,20H,3-6,9,12-16H2,1-2H3/t17-,20+/m0/s1
• InChIKey: ZLVMZOOMBKNXGP-FXAWDEMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-N,N-dimethyl-6-[4-(piperidin-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1R,5R)-N,N-dimethyl-6-[4-(piperidin-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1R*,5R*)-N,N-dimethyl-6-[4-(1-piperidinyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9728857
• LogD (pH = 7.4): 1.9873672
• Log P: 1.9875549
• Molar Refractivity: 112.1132 cm^3
• Polarizability: 42.08349 Å^3
• Polar Surface Area: 47.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.07
• LOG S: -3.77
• Polar Surface Area: 47.1 Å^2
• Rotatable Bonds: 2