(4aS,8aR)-6-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 853651
• Molecular Formular: C17H27N5O2
• Molecular Mass: 333.42858
• Monoisotopic Mass: 333.21647513
• SMILES: n1(CC(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCNC)CC2)nccc1C
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cn1nccc1C
• InChI: InChI=1S/C17H27N5O2/c1-13-5-7-19-22(13)12-17(24)20-9-6-15-14(11-20)3-4-16(23)21(15)10-8-18-2/h5,7,14-15,18H,3-4,6,8-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: NAIOOLUHPNPAMX-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[2-(5-methylpyrazol-1-yl)acetyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-[(5-methyl-1H-pyrazol-1-yl)acetyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.301118
• LogD (pH = 7.4): -3.2494612
• Log P: -1.1200781
• Molar Refractivity: 102.8981 cm^3
• Polarizability: 35.34747 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: 0.03
• LOG S: -2.97
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5