(1R,5R)-6-[2-(2H-indazol-2-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 697549
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C(=O)Cn3nc4c(c3)cccc4)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C)Cn1cc2c(n1)cccc2
• InChI: InChI=1S/C19H25N5O2/c1-21(2)19(26)22-9-14-7-8-16(12-22)24(10-14)18(25)13-23-11-15-5-3-4-6-17(15)20-23/h3-6,11,14,16H,7-10,12-13H2,1-2H3/t14-,16+/m0/s1
• InChIKey: MLVPRMMAEQUSFX-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-[2-(2H-indazol-2-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1R,5R)-6-[2-(indazol-2-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1R*,5R*)-6-(2H-indazol-2-ylacetyl)-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): 0.6527168
• LogD (pH = 7.4): 0.65273225
• Log P: 0.65273243
• Molar Refractivity: 109.3526 cm^3
• Polarizability: 38.83888 Å^3
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.03
• LOG S: -3.52
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 2