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

• ChemBase ID: 782984
• Molecular Formular: C17H26N4O2S
• Molecular Mass: 350.47894
• Monoisotopic Mass: 350.17764709
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cc3nc(sc3)C)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C17H26N4O2S/c1-12-19-14(11-24-12)9-17(23)20-7-5-15-13(10-20)3-4-16(22)21(15)8-6-18-2/h11,13,15,18H,3-10H2,1-2H3/t13-,15+/m0/s1
• InChIKey: ZMTIKTXMIRJGQM-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.602101
• LogD (pH = 7.4): -2.5494227
• Log P: -0.42002666
• Molar Refractivity: 93.3451 cm^3
• Polarizability: 36.326954 Å^3
• Polar Surface Area: 65.54 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: 0.08
• LOG S: -3.13
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5