(4aS,8aR)-6-[2-(4-chloro-1H-pyrazol-1-yl)acetyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 347604
• Molecular Formular: C16H24ClN5O2
• Molecular Mass: 353.84706
• Monoisotopic Mass: 353.16185271
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cn3ncc(c3)Cl)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cn1ncc(c1)Cl
• InChI: InChI=1S/C16H24ClN5O2/c1-18-5-7-22-14-4-6-20(9-12(14)2-3-15(22)23)16(24)11-21-10-13(17)8-19-21/h8,10,12,14,18H,2-7,9,11H2,1H3/t12-,14+/m0/s1
• InChIKey: WQOTTXULIAQVDI-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-[2-(4-chloro-1H-pyrazol-1-yl)acetyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-[2-(4-chloropyrazol-1-yl)acetyl]-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-[(4-chloro-1H-pyrazol-1-yl)acetyl]-1-[2-(methylamino)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.8963242
• LogD (pH = 7.4): -2.844974
• Log P: -0.7155947
• Molar Refractivity: 102.5532 cm^3
• Polarizability: 35.53026 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.52
• LOG S: -2.22
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5