3-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-6-(propan-2-yl)-1,2-dihydropyridin-2-one

• ChemBase ID: 862960
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)Cc2ccccc2)c(=O)[nH]c(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(c(=O)[nH]1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)C
• InChI: InChI=1S/C23H29N3O2/c1-16(2)21-11-10-20(22(27)24-21)23(28)26-14-18-8-9-19(15-26)25(13-18)12-17-6-4-3-5-7-17/h3-7,10-11,16,18-19H,8-9,12-15H2,1-2H3,(H,24,27)/t18-,19-/m1/s1
• InChIKey: ZFROPVMAOHWZSQ-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.697061
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.46869344
• LogD (pH = 7.4): 1.2651498
• Log P: 2.4757612
• Molar Refractivity: 113.034 cm^3
• Polarizability: 42.909714 Å^3
• Polar Surface Area: 52.65 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: 2.17
• LOG S: -3.82
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4