(1S,6R)-9-{[3-methoxy-4-(pyrrolidin-1-yl)phenyl]methyl}-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 711370
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: N1([C@H]2CC(=O)N(C[C@@H]1CC2)C)Cc1cc(c(N2CCCC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1N1CCCC1)CN1[C@H]2CC[C@@H]1CC(=O)N(C2)C
• InChI: InChI=1S/C20H29N3O2/c1-21-14-17-7-6-16(12-20(21)24)23(17)13-15-5-8-18(19(11-15)25-2)22-9-3-4-10-22/h5,8,11,16-17H,3-4,6-7,9-10,12-14H2,1-2H3/t16-,17+/m1/s1
• InChIKey: CAQIGGCLENLVOB-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-{[3-methoxy-4-(pyrrolidin-1-yl)phenyl]methyl}-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-9-{[3-methoxy-4-(pyrrolidin-1-yl)phenyl]methyl}-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-9-(3-methoxy-4-pyrrolidin-1-ylbenzyl)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2372313
• LogD (pH = 7.4): 0.34253943
• Log P: 1.9800248
• Molar Refractivity: 100.3455 cm^3
• Polarizability: 38.47044 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.79
• LOG S: -3.23
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 4