1-[(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-decahydro-1,6-naphthyridin-1-yl]-2,2-dimethylpropan-1-one

• ChemBase ID: 725888
• Molecular Formular: C22H30N2OS
• Molecular Mass: 370.5514
• Monoisotopic Mass: 370.20788459
• SMILES: N1(C(=O)C(C)(C)C)[C@@H]2[C@@H](CN(Cc3sc4c(c3)cccc4)CC2)CCC1
• Canonical SMILES: O=C(C(C)(C)C)N1CCC[C@H]2[C@@H]1CCN(C2)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C22H30N2OS/c1-22(2,3)21(25)24-11-6-8-17-14-23(12-10-19(17)24)15-18-13-16-7-4-5-9-20(16)26-18/h4-5,7,9,13,17,19H,6,8,10-12,14-15H2,1-3H3/t17-,19+/m1/s1
• InChIKey: XYQZRQRIJDICJL-MJGOQNOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-decahydro-1,6-naphthyridin-1-yl]-2,2-dimethylpropan-1-one
• IUPAC Traditional name: 1-[(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-octahydro-1,6-naphthyridin-1-yl]-2,2-dimethylpropan-1-one
• Synonyms: (4aR*,8aS*)-6-(1-benzothien-2-ylmethyl)-1-(2,2-dimethylpropanoyl)decahydro-1,6-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1008065
• LogD (pH = 7.4): 2.528166
• Log P: 4.426703
• Molar Refractivity: 108.4354 cm^3
• Polarizability: 43.577415 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.05
• LOG S: -1.94
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3