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

• ChemBase ID: 411168
• Molecular Formular: C24H26N2OS2
• Molecular Mass: 422.60604
• Monoisotopic Mass: 422.14865546
• SMILES: n1(c(=O)c(cc2c1CCN(C2)C1CCSC1)c1c2sccc2ccc1)CC1CC1
• Canonical SMILES: O=c1c(cc2c(n1CC1CC1)CCN(C2)C1CSCC1)c1cccc2c1scc2
• InChI: InChI=1S/C24H26N2OS2/c27-24-21(20-3-1-2-17-7-11-29-23(17)20)12-18-14-25(19-8-10-28-15-19)9-6-22(18)26(24)13-16-4-5-16/h1-3,7,11-12,16,19H,4-6,8-10,13-15H2
• InChIKey: XSFXSIJTTJNBRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-(thiolan-3-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: 3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-(thiolan-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• Synonyms: 3-(1-benzothien-7-yl)-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): 1.0568436
• LogD (pH = 7.4): 2.828296
• Log P: 3.607057
• Molar Refractivity: 124.1683 cm^3
• Polarizability: 48.44773 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: 4.57
• LOG S: -5.63
• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 4