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

• ChemBase ID: 785289
• Molecular Formular: C16H26N4OS
• Molecular Mass: 322.46884
• Monoisotopic Mass: 322.18273247
• SMILES: N1([C@H]2[C@H](CN(Cc3c(ncs3)C)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1scnc1C
• InChI: InChI=1S/C16H26N4OS/c1-12-15(22-11-18-12)10-19-7-5-14-13(9-19)3-4-16(21)20(14)8-6-17-2/h11,13-14,17H,3-10H2,1-2H3/t13-,14+/m0/s1
• InChIKey: MXEISOLPYXEQRP-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -6.11535
• LogD (pH = 7.4): -3.3267083
• Log P: -0.0018931594
• Molar Refractivity: 89.2715 cm^3
• Polarizability: 34.769855 Å^3
• Polar Surface Area: 48.47 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: 0.19
• LOG S: -3.02
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5