5-chloro-4,6-dimethyl-3-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 673378
• Molecular Formular: C20H28ClN3O2
• Molecular Mass: 377.90822
• Monoisotopic Mass: 377.18700483
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1c(=O)[nH]c(c(c1C)Cl)C)C
• InChI: InChI=1S/C20H28ClN3O2/c1-12(2)7-8-23-9-15-5-6-16(23)11-24(10-15)20(26)17-13(3)18(21)14(4)22-19(17)25/h7,15-16H,5-6,8-11H2,1-4H3,(H,22,25)/t15-,16-/m1/s1
• InChIKey: DXZRMFAIIHVEHP-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4,6-dimethyl-3-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-chloro-4,6-dimethyl-3-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyridin-2-one
• Synonyms: 5-chloro-4,6-dimethyl-3-{[(1R*,5R*)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.70067
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.90806645
• LogD (pH = 7.4): 0.83918536
• Log P: 1.7841623
• Molar Refractivity: 107.5422 cm^3
• Polarizability: 40.43758 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.42
• LOG S: -4.02
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3