(4aS,8aR)-6-(5-chloro-6-oxo-1,6-dihydropyridine-3-carbonyl)-1-propyl-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 641442
• Molecular Formular: C17H22ClN3O3
• Molecular Mass: 351.82788
• Monoisotopic Mass: 351.13496926
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCC)CC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C17H22ClN3O3/c1-2-6-21-14-5-7-20(10-11(14)3-4-15(21)22)17(24)12-8-13(18)16(23)19-9-12/h8-9,11,14H,2-7,10H2,1H3,(H,19,23)/t11-,14+/m0/s1
• InChIKey: CUHOSCBANMRLNA-SMDDNHRTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-(5-chloro-6-oxo-1,6-dihydropyridine-3-carbonyl)-1-propyl-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-1-propyl-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-[(5-chloro-6-oxo-1,6-dihydropyridin-3-yl)carbonyl]-1-propyloctahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.242682
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.15763515
• LogD (pH = 7.4): 0.15222302
• Log P: 0.15770659
• Molar Refractivity: 92.0864 cm^3
• Polarizability: 34.916588 Å^3
• Polar Surface Area: 69.72 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: -0.13
• LOG S: -2.96
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 3