(1R,5R)-N,N-dimethyl-6-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 499842
• Molecular Formular: C19H29N5O2
• Molecular Mass: 359.46586
• Monoisotopic Mass: 359.23212519
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C(=O)CN(Cc3ccncc3)C)C[C@H](C1)CC2
• Canonical SMILES: CN(CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C)Cc1ccncc1
• InChI: InChI=1S/C19H29N5O2/c1-21(2)19(26)23-11-16-4-5-17(13-23)24(12-16)18(25)14-22(3)10-15-6-8-20-9-7-15/h6-9,16-17H,4-5,10-14H2,1-3H3/t16-,17+/m0/s1
• InChIKey: KQSRCVNMKWJNKP-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-N,N-dimethyl-6-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1R,5R)-N,N-dimethyl-6-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1R*,5R*)-N,N-dimethyl-6-[N-methyl-N-(4-pyridinylmethyl)glycyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.7977866
• LogD (pH = 7.4): -0.5355896
• Log P: -0.42673036
• Molar Refractivity: 100.7568 cm^3
• Polarizability: 38.838974 Å^3
• Polar Surface Area: 59.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.87
• LOG S: -1.26
• Polar Surface Area: 59.99 Å^2
• Rotatable Bonds: 4