[(4aS,8aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-pentyl-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase ID: 546270
• Molecular Formular: C19H33N3OS
• Molecular Mass: 351.54982
• Monoisotopic Mass: 351.23443369
• SMILES: [C@@]12([C@H](N(Cc3nc(sc3)C)CCC2)CCN(C1)CCCCC)CO
• Canonical SMILES: CCCCCN1CC[C@@H]2[C@](C1)(CO)CCCN2Cc1csc(n1)C
• InChI: InChI=1S/C19H33N3OS/c1-3-4-5-9-21-11-7-18-19(14-21,15-23)8-6-10-22(18)12-17-13-24-16(2)20-17/h13,18,23H,3-12,14-15H2,1-2H3/t18-,19-/m1/s1
• InChIKey: BXTSNGCQBZARPC-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4aS,8aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-pentyl-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC Traditional name: [(4aS,8aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-pentyl-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol
• Synonyms: [(4aS*,8aR*)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-pentyloctahydro-1,6-naphthyridin-4a(2H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Polarizability: 39.69614 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.023601
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6923968
• LogD (pH = 7.4): -0.1046809
• Log P: 2.2351856
• Molar Refractivity: 101.0567 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 2.91
• LOG S: -3.24