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

• ChemBase ID: 837661
• Molecular Formular: C16H25N5O2S
• Molecular Mass: 351.467
• Monoisotopic Mass: 351.17289607
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cc3sc(nn3)N)CC2)CCC1=O)CCCC
• Canonical SMILES: CCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cc1nnc(s1)N
• InChI: InChI=1S/C16H25N5O2S/c1-2-3-7-21-12-6-8-20(10-11(12)4-5-14(21)22)15(23)9-13-18-19-16(17)24-13/h11-12H,2-10H2,1H3,(H2,17,19)/t11-,12+/m0/s1
• InChIKey: MSXXNTNHDPOETK-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.154538
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.10847951
• LogD (pH = 7.4): 0.108482845
• Log P: 0.108482964
• Molar Refractivity: 94.1993 cm^3
• Polarizability: 35.20232 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.18
• LOG S: -2.77
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 5