(4aS,8aR)-6-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 549985
• Molecular Formular: C18H30N4OS
• Molecular Mass: 350.522
• Monoisotopic Mass: 350.2140326
• SMILES: c1(sc(nc1CC)C)CN1C[C@H]2[C@H](N(C(=O)CC2)CCNC)CC1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1sc(nc1CC)C
• InChI: InChI=1S/C18H30N4OS/c1-4-15-17(24-13(2)20-15)12-21-9-7-16-14(11-21)5-6-18(23)22(16)10-8-19-3/h14,16,19H,4-12H2,1-3H3/t14-,16+/m0/s1
• InChIKey: ITLSZCHJQJSBTA-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.4889884
• LogD (pH = 7.4): -2.7881339
• Log P: 0.8217074
• Molar Refractivity: 98.3391 cm^3
• Polarizability: 38.366535 Å^3
• Polar Surface Area: 48.47 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: 1.38
• LOG S: -2.93
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6