(4aS,8aR)-1-(3-methoxypropyl)-6-[3-(pyridin-3-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 758654
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCc3cnccc3)CC2)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCc1cccnc1
• InChI: InChI=1S/C20H29N3O3/c1-26-13-3-11-23-18-9-12-22(15-17(18)6-8-20(23)25)19(24)7-5-16-4-2-10-21-14-16/h2,4,10,14,17-18H,3,5-9,11-13,15H2,1H3/t17-,18+/m0/s1
• InChIKey: XOTXWWXIDSLOBJ-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(3-methoxypropyl)-6-[3-(pyridin-3-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(3-methoxypropyl)-6-[3-(pyridin-3-yl)propanoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(3-methoxypropyl)-6-(3-pyridin-3-ylpropanoyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.07536287
• LogD (pH = 7.4): 0.01522719
• Log P: 0.016549395
• Molar Refractivity: 99.6966 cm^3
• Polarizability: 38.714195 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.78
• LOG S: -1.19
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 7