(4aR,8aR)-2-methanesulfonyl-7-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 679905
• Molecular Formular: C19H28N2O3S
• Molecular Mass: 364.50222
• Monoisotopic Mass: 364.18206377
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)C/C(=C/c1ccccc1)/C)O)C
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O
• InChI: InChI=1S/C19H28N2O3S/c1-16(12-17-6-4-3-5-7-17)13-20-10-8-19(22)9-11-21(25(2,23)24)15-18(19)14-20/h3-7,12,18,22H,8-11,13-15H2,1-2H3/b16-12+/t18-,19-/m1/s1
• InChIKey: KVMCFZLSUKTOQB-ZTNVVHBJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-2-methanesulfonyl-7-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aR,8aR)-2-methanesulfonyl-7-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-hexahydro-1H-2,7-naphthyridin-4a-ol
• Synonyms: (4aR*,8aR*)-2-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-7-(methylsulfonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): -1.7527642
• LogD (pH = 7.4): -1.4888513E-4
• Log P: 0.6325864
• Molar Refractivity: 101.2949 cm^3
• Polarizability: 40.09766 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.385326
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.05
• LOG S: -2.6
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4