(4aS,8aR)-1-(2-aminoethyl)-6-[(1-phenyl-1H-pyrazol-5-yl)methyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 773723
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: n1(c(ccn1)CN1C[C@H]2[C@H](N(C(=O)CC2)CCN)CC1)c1ccccc1
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1ccnn1c1ccccc1
• InChI: InChI=1S/C20H27N5O/c21-10-13-24-19-9-12-23(14-16(19)6-7-20(24)26)15-18-8-11-22-25(18)17-4-2-1-3-5-17/h1-5,8,11,16,19H,6-7,9-10,12-15,21H2/t16-,19+/m0/s1
• InChIKey: YOTTXNXERDZOKQ-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(2-aminoethyl)-6-[(1-phenyl-1H-pyrazol-5-yl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(2-aminoethyl)-6-[(2-phenylpyrazol-3-yl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(2-aminoethyl)-6-[(1-phenyl-1H-pyrazol-5-yl)methyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.9072447
• LogD (pH = 7.4): -1.9333396
• Log P: 0.6487437
• Molar Refractivity: 103.1521 cm^3
• Polarizability: 40.4714 Å^3
• Polar Surface Area: 67.39 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: 1.17
• LOG S: -2.78
• Polar Surface Area: 67.39 Å^2
• Rotatable Bonds: 5