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

• ChemBase ID: 856510
• Molecular Formular: C17H25N5O2
• Molecular Mass: 331.4127
• Monoisotopic Mass: 331.20082507
• SMILES: N1([C@H]2[C@H](CN(C(=O)/C=C/c3cn(nc3)C)CC2)CCC1=O)CCN
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)/C=C/c1cnn(c1)C
• InChI: InChI=1S/C17H25N5O2/c1-20-11-13(10-19-20)2-4-16(23)21-8-6-15-14(12-21)3-5-17(24)22(15)9-7-18/h2,4,10-11,14-15H,3,5-9,12,18H2,1H3/b4-2+/t14-,15+/m0/s1
• InChIKey: TTXONTNTNRGVMR-YAVKISSTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(2-aminoethyl)-6-[(2E)-3-(1-methyl-1H-pyrazol-4-yl)prop-2-enoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(2-aminoethyl)-6-[(2E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(2-aminoethyl)-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): -4.00763
• LogD (pH = 7.4): -2.8076265
• Log P: -1.0673627
• Molar Refractivity: 103.8911 cm^3
• Polarizability: 35.17275 Å^3
• Polar Surface Area: 84.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.79
• LOG S: -2.25
• Polar Surface Area: 84.46 Å^2
• Rotatable Bonds: 4