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

• ChemBase ID: 398873
• Molecular Formular: C19H28N2O4S
• Molecular Mass: 380.50162
• Monoisotopic Mass: 380.17697839
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)C/C=C/c1ccc(cc1)OC)O)C
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O
• InChI: InChI=1S/C19H28N2O4S/c1-25-18-7-5-16(6-8-18)4-3-11-20-12-9-19(22)10-13-21(26(2,23)24)15-17(19)14-20/h3-8,17,22H,9-15H2,1-2H3/b4-3+/t17-,19-/m1/s1
• InChIKey: WBRTYHJLWFFKHB-JFZXIXNHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.385327
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8123479
• LogD (pH = 7.4): -0.15387955
• Log P: 0.23155387
• Molar Refractivity: 103.4761 cm^3
• Polarizability: 40.78328 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.45
• LOG S: -2.2
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4