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

• ChemBase ID: 526882
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCc3cnccc3)CC2)CCC1=O)CCCC
• Canonical SMILES: CCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCc1cccnc1
• InChI: InChI=1S/C20H29N3O2/c1-2-3-12-23-18-10-13-22(15-17(18)7-9-20(23)25)19(24)8-6-16-5-4-11-21-14-16/h4-5,11,14,17-18H,2-3,6-10,12-13,15H2,1H3/t17-,18+/m0/s1
• InChIKey: KEDMWMYEUAPGAT-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.235552
• LogD (pH = 7.4): 1.326142
• Log P: 1.3274642
• Molar Refractivity: 97.6613 cm^3
• Polarizability: 38.010895 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.15
• LOG S: -2.24
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 6