(4aS,8aR)-1-(2-aminoethyl)-6-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 760683
• Molecular Formular: C17H25N5O2
• Molecular Mass: 331.4127
• Monoisotopic Mass: 331.20082507
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCN)CC2)cc(n[nH]1)C1CC1
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C17H25N5O2/c18-6-8-22-15-5-7-21(10-12(15)3-4-16(22)23)17(24)14-9-13(19-20-14)11-1-2-11/h9,11-12,15H,1-8,10,18H2,(H,19,20)/t12-,15+/m0/s1
• InChIKey: PYQQLVPSIYEZAG-SWLSCSKDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.799021
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.8047428
• LogD (pH = 7.4): -2.604136
• Log P: -1.3253552
• Molar Refractivity: 90.7976 cm^3
• Polarizability: 34.42318 Å^3
• Polar Surface Area: 95.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.09
• LOG S: -2.0
• Polar Surface Area: 95.32 Å^2
• Rotatable Bonds: 4