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

• ChemBase ID: 600886
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: N1(C(=O)c2cc3nc[nH]c3cc2)C[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)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C18H23N5O2/c19-6-8-23-16-5-7-22(10-13(16)2-4-17(23)24)18(25)12-1-3-14-15(9-12)21-11-20-14/h1,3,9,11,13,16H,2,4-8,10,19H2,(H,20,21)/t13-,16+/m0/s1
• InChIKey: URNBCGXPUXHPGE-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(2-aminoethyl)-6-(1H-1,3-benzodiazole-5-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(2-aminoethyl)-6-(1H-1,3-benzodiazole-5-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(2-aminoethyl)-6-(1H-benzimidazol-5-ylcarbonyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.749995
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.749383
• LogD (pH = 7.4): -2.455879
• Log P: -0.7142221
• Molar Refractivity: 94.1525 cm^3
• Polarizability: 37.171417 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: -0.87
• LOG S: -2.26
• Polar Surface Area: 95.32 Å^2
• Rotatable Bonds: 3