(4aS,8aR)-6-[2-(5-amino-1,3,4-thiadiazol-2-yl)acetyl]-1-(3-hydroxypropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 736535
• Molecular Formular: C15H23N5O3S
• Molecular Mass: 353.43982
• Monoisotopic Mass: 353.15216062
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cc3sc(nn3)N)CC2)CCC1=O)CCCO
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cc1nnc(s1)N
• InChI: InChI=1S/C15H23N5O3S/c16-15-18-17-12(24-15)8-14(23)19-6-4-11-10(9-19)2-3-13(22)20(11)5-1-7-21/h10-11,21H,1-9H2,(H2,16,18)/t10-,11+/m0/s1
• InChIKey: IQKNDPVEXQTLPJ-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-[2-(5-amino-1,3,4-thiadiazol-2-yl)acetyl]-1-(3-hydroxypropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-[2-(5-amino-1,3,4-thiadiazol-2-yl)acetyl]-1-(3-hydroxypropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-[(5-amino-1,3,4-thiadiazol-2-yl)acetyl]-1-(3-hydroxypropyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.147357
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8455617
• LogD (pH = 7.4): -1.8455584
• Log P: -1.8455583
• Molar Refractivity: 91.4834 cm^3
• Polarizability: 34.048775 Å^3
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.82
• LOG S: -2.39
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 5