(4aS,8aR)-1-(3-aminopropyl)-6-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 542063
• Molecular Formular: C18H30N4OS
• Molecular Mass: 350.522
• Monoisotopic Mass: 350.2140326
• SMILES: N1([C@H]2[C@H](CN(Cc3nc(cs3)C(C)C)CC2)CCC1=O)CCCN
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1scc(n1)C(C)C
• InChI: InChI=1S/C18H30N4OS/c1-13(2)15-12-24-17(20-15)11-21-9-6-16-14(10-21)4-5-18(23)22(16)8-3-7-19/h12-14,16H,3-11,19H2,1-2H3/t14-,16+/m0/s1
• InChIKey: SZRXLAPCEKTGKN-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(3-aminopropyl)-6-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(3-aminopropyl)-6-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(3-aminopropyl)-6-[(4-isopropyl-1,3-thiazol-2-yl)methyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.2392936
• LogD (pH = 7.4): -1.8578279
• Log P: 0.80973536
• Molar Refractivity: 98.1066 cm^3
• Polarizability: 38.44823 Å^3
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.42
• LOG S: -3.82
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 6