(4aR,8aR)-1-[4-(4-methylpiperazin-1-yl)benzoyl]-6-(thiophen-2-ylmethyl)-decahydro-1,6-naphthyridine

• ChemBase ID: 572864
• Molecular Formular: C25H34N4OS
• Molecular Mass: 438.62866
• Monoisotopic Mass: 438.24533273
• SMILES: N1(C(=O)c2ccc(N3CCN(CC3)C)cc2)[C@H]2[C@@H](CN(Cc3sccc3)CC2)CCC1
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)C(=O)N1CCC[C@H]2[C@H]1CCN(C2)Cc1cccs1
• InChI: InChI=1S/C25H34N4OS/c1-26-13-15-28(16-14-26)22-8-6-20(7-9-22)25(30)29-11-2-4-21-18-27(12-10-24(21)29)19-23-5-3-17-31-23/h3,5-9,17,21,24H,2,4,10-16,18-19H2,1H3/t21-,24-/m1/s1
• InChIKey: MGIOKWBGAAOQID-ZJSXRUAMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-1-[4-(4-methylpiperazin-1-yl)benzoyl]-6-(thiophen-2-ylmethyl)-decahydro-1,6-naphthyridine
• IUPAC Traditional name: (4aR,8aR)-1-[4-(4-methylpiperazin-1-yl)benzoyl]-6-(thiophen-2-ylmethyl)-octahydro-1,6-naphthyridine
• Synonyms: (4aR*,8aR*)-1-[4-(4-methyl-1-piperazinyl)benzoyl]-6-(2-thienylmethyl)decahydro-1,6-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.1014025
• LogD (pH = 7.4): 1.2137125
• Log P: 3.3409216
• Molar Refractivity: 129.6479 cm^3
• Polarizability: 49.19053 Å^3
• Polar Surface Area: 30.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.88
• LOG S: -3.13
• Polar Surface Area: 30.03 Å^2
• Rotatable Bonds: 4