(4aS,8aR)-1-(3-aminopropyl)-6-[(2E)-3-(1-methyl-1H-pyrazol-4-yl)prop-2-enoyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 853794
• Molecular Formular: C18H27N5O2
• Molecular Mass: 345.43928
• Monoisotopic Mass: 345.21647513
• SMILES: N1([C@H]2[C@H](CN(C(=O)/C=C/c3cn(nc3)C)CC2)CCC1=O)CCCN
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)/C=C/c1cnn(c1)C
• InChI: InChI=1S/C18H27N5O2/c1-21-12-14(11-20-21)3-5-17(24)22-10-7-16-15(13-22)4-6-18(25)23(16)9-2-8-19/h3,5,11-12,15-16H,2,4,6-10,13,19H2,1H3/b5-3+/t15-,16+/m0/s1
• InChIKey: TXBSQDOCOGUUEV-KADIJHKTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(3-aminopropyl)-6-[(2E)-3-(1-methyl-1H-pyrazol-4-yl)prop-2-enoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(3-aminopropyl)-6-[(2E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(3-aminopropyl)-6-[(2E)-3-(1-methyl-1H-pyrazol-4-yl)prop-2-enoyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.0159926
• LogD (pH = 7.4): -3.2916136
• Log P: -1.0074029
• Molar Refractivity: 108.7565 cm^3
• Polarizability: 37.00988 Å^3
• Polar Surface Area: 84.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.57
• LOG S: -2.54
• Polar Surface Area: 84.46 Å^2
• Rotatable Bonds: 5