6-methyl-3-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 641633
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)CCCc2ccccc2)c(=O)[nH]c(cc1)C
• Canonical SMILES: Cc1ccc(c(=O)[nH]1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C23H29N3O2/c1-17-9-12-21(22(27)24-17)23(28)26-15-19-10-11-20(26)16-25(14-19)13-5-8-18-6-3-2-4-7-18/h2-4,6-7,9,12,19-20H,5,8,10-11,13-16H2,1H3,(H,24,27)/t19-,20+/m0/s1
• InChIKey: ZDCHGGUWSJJIKR-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-3-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 6-methyl-3-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyridin-2-one
• Synonyms: 6-methyl-3-{[(1S*,5R*)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.765315
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.99116534
• LogD (pH = 7.4): 0.46004203
• Log P: 2.186429
• Molar Refractivity: 113.3944 cm^3
• Polarizability: 42.835503 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.32
• LOG S: -3.95
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 5