(1R,5R)-N-(2-methoxyphenyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 383565
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: N1(C(=O)Nc2c(OC)cccc2)C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: COc1ccccc1NC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC=C(C)C
• InChI: InChI=1S/C20H29N3O2/c1-15(2)10-11-22-12-16-8-9-17(22)14-23(13-16)20(24)21-18-6-4-5-7-19(18)25-3/h4-7,10,16-17H,8-9,11-14H2,1-3H3,(H,21,24)/t16-,17-/m1/s1
• InChIKey: AXMXTAYNGKCUIC-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-N-(2-methoxyphenyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1R,5R)-N-(2-methoxyphenyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1R*,5R*)-N-(2-methoxyphenyl)-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.877651
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1113891
• LogD (pH = 7.4): 1.8702767
• Log P: 2.9455433
• Molar Refractivity: 102.844 cm^3
• Polarizability: 38.947567 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.33
• LOG S: -4.55
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4