(4aS,8aR)-1-(3-methoxypropyl)-6-[3-(trimethyl-1H-pyrazol-1-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 419542
• Molecular Formular: C21H34N4O3
• Molecular Mass: 390.51966
• Monoisotopic Mass: 390.26309097
• SMILES: n1(nc(c(c1C)C)C)CCC(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCCOC)CC1
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCn1nc(c(c1C)C)C
• InChI: InChI=1S/C21H34N4O3/c1-15-16(2)22-25(17(15)3)12-9-20(26)23-11-8-19-18(14-23)6-7-21(27)24(19)10-5-13-28-4/h18-19H,5-14H2,1-4H3/t18-,19+/m0/s1
• InChIKey: KBGIDWRAQVLLQB-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(3-methoxypropyl)-6-[3-(trimethyl-1H-pyrazol-1-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(3-methoxypropyl)-6-[3-(trimethylpyrazol-1-yl)propanoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(3-methoxypropyl)-6-[3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanoyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.69
• LOG S: -3.49
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 7

JChem

• H Donor: 0
• LogD (pH = 5.5): 0.13641715
• LogD (pH = 7.4): 0.1390798
• Log P: 0.13911386
• Molar Refractivity: 120.4147 cm^3
• Polarizability: 41.723682 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4