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

• ChemBase ID: 621142
• 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)CC(C)C
• Canonical SMILES: CC(CN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cc1nnc(s1)N)C
• InChI: InChI=1S/C16H25N5O2S/c1-10(2)8-21-12-5-6-20(9-11(12)3-4-14(21)22)15(23)7-13-18-19-16(17)24-13/h10-12H,3-9H2,1-2H3,(H2,17,19)/t11-,12+/m0/s1
• InChIKey: DCGSYFFGAJTFKI-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.154538
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.028883379
• LogD (pH = 7.4): 0.028887006
• Log P: 0.028887123
• Molar Refractivity: 94.0699 cm^3
• Polarizability: 35.20232 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.0
• LOG S: -2.62
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 4