3-(2-chlorophenyl)-1-(cyclopropylmethyl)-6-(thiolan-3-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase ID: 323363
• Molecular Formular: C22H25ClN2OS
• Molecular Mass: 400.9647
• Monoisotopic Mass: 400.13761211
• SMILES: n1(c(=O)c(cc2c1CCN(C2)C1CCSC1)c1c(Cl)cccc1)CC1CC1
• Canonical SMILES: Clc1ccccc1c1cc2CN(CCc2n(c1=O)CC1CC1)C1CSCC1
• InChI: InChI=1S/C22H25ClN2OS/c23-20-4-2-1-3-18(20)19-11-16-13-24(17-8-10-27-14-17)9-7-21(16)25(22(19)26)12-15-5-6-15/h1-4,11,15,17H,5-10,12-14H2
• InChIKey: GQOVAISJYTYTRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-1-(cyclopropylmethyl)-6-(thiolan-3-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: 3-(2-chlorophenyl)-1-(cyclopropylmethyl)-6-(thiolan-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• Synonyms: 3-(2-chlorophenyl)-1-(cyclopropylmethyl)-6-(tetrahydro-3-thienyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.91431826
• LogD (pH = 7.4): 2.672451
• Log P: 3.335077
• Molar Refractivity: 115.633 cm^3
• Polarizability: 44.129593 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.02
• LOG S: -5.07
• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 4