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

• ChemBase ID: 502742
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCN)CC1
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C18H23N5O2/c19-8-10-23-15-7-9-22(11-12(15)5-6-16(23)24)18(25)17-13-3-1-2-4-14(13)20-21-17/h1-4,12,15H,5-11,19H2,(H,20,21)/t12-,15+/m0/s1
• InChIKey: DZNMHIOJBQNWIM-SWLSCSKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(2-aminoethyl)-6-(1H-indazole-3-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(2-aminoethyl)-6-(1H-indazole-3-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(2-aminoethyl)-6-(1H-indazol-3-ylcarbonyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.236032
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.2315578
• LogD (pH = 7.4): -2.031442
• Log P: -0.5547996
• Molar Refractivity: 94.8851 cm^3
• Polarizability: 37.177917 Å^3
• Polar Surface Area: 95.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.64
• LOG S: -2.45
• Polar Surface Area: 95.32 Å^2
• Rotatable Bonds: 3