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

• ChemBase ID: 651654
• Molecular Formular: C18H27N5O2
• Molecular Mass: 345.43928
• Monoisotopic Mass: 345.21647513
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCNC)CC2)cc(n[nH]1)C1CC1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C18H27N5O2/c1-19-7-9-23-16-6-8-22(11-13(16)4-5-17(23)24)18(25)15-10-14(20-21-15)12-2-3-12/h10,12-13,16,19H,2-9,11H2,1H3,(H,20,21)/t13-,16+/m0/s1
• InChIKey: OQCHSNNKUWRJHN-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 95.5722 cm^3
• Polarizability: 36.25751 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.929711
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.6126297
• LogD (pH = 7.4): -2.5588596
• Log P: -1.0255426

供应商提供(Chembridge)

• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: -0.86
• LOG S: -2.29