(1S,5R)-3-(6-aminopyridine-3-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase ID: 589818
• Molecular Formular: C14H18N4O2
• Molecular Mass: 274.31832
• Monoisotopic Mass: 274.14297584
• SMILES: N1(C(=O)c2cnc(cc2)N)C[C@@H]2C(=O)N[C@H](C1)CCC2
• Canonical SMILES: Nc1ccc(cn1)C(=O)N1C[C@@H]2CCC[C@H](C1)C(=O)N2
• InChI: InChI=1S/C14H18N4O2/c15-12-5-4-9(6-16-12)14(20)18-7-10-2-1-3-11(8-18)17-13(10)19/h4-6,10-11H,1-3,7-8H2,(H2,15,16)(H,17,19)/t10-,11+/m1/s1
• InChIKey: YTYZYRRZRSWHTO-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(6-aminopyridine-3-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC Traditional name: (1S,5R)-3-(6-aminopyridine-3-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one
• Synonyms: (1S*,5R*)-3-[(6-aminopyridin-3-yl)carbonyl]-3,9-diazabicyclo[3.3.2]decan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.839751
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.38699815
• LogD (pH = 7.4): -0.20527907
• Log P: -0.20234026
• Molar Refractivity: 75.0358 cm^3
• Polarizability: 27.927952 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -1.09
• LOG S: -1.58
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 1