(4aS,8aR)-1-(3-aminopropyl)-6-[2-(3-methylphenyl)acetyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 490561
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cc3cc(ccc3)C)CC2)CCC1=O)CCCN
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cc1cccc(c1)C
• InChI: InChI=1S/C20H29N3O2/c1-15-4-2-5-16(12-15)13-20(25)22-11-8-18-17(14-22)6-7-19(24)23(18)10-3-9-21/h2,4-5,12,17-18H,3,6-11,13-14,21H2,1H3/t17-,18+/m0/s1
• InChIKey: BKGICGYJUYNTDP-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(3-aminopropyl)-6-[2-(3-methylphenyl)acetyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(3-aminopropyl)-6-[2-(3-methylphenyl)acetyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(3-aminopropyl)-6-[(3-methylphenyl)acetyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4554534
• LogD (pH = 7.4): -1.7311435
• Log P: 0.55306625
• Molar Refractivity: 99.2 cm^3
• Polarizability: 38.51615 Å^3
• Polar Surface Area: 66.64 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: 1.64
• LOG S: -3.1
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 5