(4aR,8aS)-1-(2H-1,3-benzodioxol-5-ylmethyl)-6-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 522660
• Molecular Formular: C25H27ClN2O3
• Molecular Mass: 438.94648
• Monoisotopic Mass: 438.17102041
• SMILES: N1([C@@H]2[C@@H](CN(C/C(=C/c3ccccc3)/Cl)CC2)CCC1=O)Cc1cc2c(OCO2)cc1
• Canonical SMILES: Cl/C(=C\c1ccccc1)/CN1CC[C@H]2[C@@H](C1)CCC(=O)N2Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H27ClN2O3/c26-21(12-18-4-2-1-3-5-18)16-27-11-10-22-20(15-27)7-9-25(29)28(22)14-19-6-8-23-24(13-19)31-17-30-23/h1-6,8,12-13,20,22H,7,9-11,14-17H2/b21-12-/t20-,22+/m1/s1
• InChIKey: KTLLEAWXIOKEMN-HGNPKBSJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aS)-1-(2H-1,3-benzodioxol-5-ylmethyl)-6-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aR,8aS)-1-(2H-1,3-benzodioxol-5-ylmethyl)-6-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aR*,8aS*)-1-(1,3-benzodioxol-5-ylmethyl)-6-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.668793
• LogD (pH = 7.4): 3.2950659
• Log P: 3.6342933
• Molar Refractivity: 122.3774 cm^3
• Polarizability: 47.41661 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.08
• LOG S: -3.16
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5