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

• ChemBase ID: 838357
• Molecular Formular: C24H26N2OS
• Molecular Mass: 390.54104
• Monoisotopic Mass: 390.17658446
• SMILES: n1(c(=O)c(cc2c1CCN(C2)C1CCC1)c1c2sccc2ccc1)CC1CC1
• Canonical SMILES: O=c1c(cc2c(n1CC1CC1)CCN(C2)C1CCC1)c1cccc2c1scc2
• InChI: InChI=1S/C24H26N2OS/c27-24-21(20-6-1-3-17-10-12-28-23(17)20)13-18-15-25(19-4-2-5-19)11-9-22(18)26(24)14-16-7-8-16/h1,3,6,10,12-13,16,19H,2,4-5,7-9,11,14-15H2
• InChIKey: CGOIZTZXNZGZMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2496103
• LogD (pH = 7.4): 3.023728
• Log P: 3.8803973
• Molar Refractivity: 116.2388 cm^3
• Polarizability: 45.393837 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: 4.96
• LOG S: -5.32
• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 4