(4aS,8aR)-1-(3-aminopropyl)-6-(1-benzothiophen-2-ylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 463850
• Molecular Formular: C20H27N3OS
• Molecular Mass: 357.51288
• Monoisotopic Mass: 357.1874835
• SMILES: N1([C@H]2[C@H](CN(Cc3sc4c(c3)cccc4)CC2)CCC1=O)CCCN
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C20H27N3OS/c21-9-3-10-23-18-8-11-22(13-16(18)6-7-20(23)24)14-17-12-15-4-1-2-5-19(15)25-17/h1-2,4-5,12,16,18H,3,6-11,13-14,21H2/t16-,18+/m0/s1
• InChIKey: MLHFOKQVSSVZEX-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(3-aminopropyl)-6-(1-benzothiophen-2-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(3-aminopropyl)-6-(1-benzothiophen-2-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(3-aminopropyl)-6-(1-benzothien-2-ylmethyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.6228848
• LogD (pH = 7.4): -2.4708793
• Log P: 1.711348
• Molar Refractivity: 102.9025 cm^3
• Polarizability: 41.409946 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.65
• LOG S: -4.92
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 5