1-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

• ChemBase ID: 619599
• Molecular Formular: C18H28N4O
• Molecular Mass: 316.44112
• Monoisotopic Mass: 316.22631154
• SMILES: N1(C(=O)CCc2n[nH]c3c2CCCC3)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C18H28N4O/c1-21-10-13-6-7-14(12-21)22(11-13)18(23)9-8-17-15-4-2-3-5-16(15)19-20-17/h13-14H,2-12H2,1H3,(H,19,20)/t13-,14+/m0/s1
• InChIKey: DYZNHLSLRILUPR-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• IUPAC Traditional name: 1-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• Synonyms: 3-{3-[(1S*,5R*)-3-methyl-3,6-diazabicyclo[3.2.2]non-6-yl]-3-oxopropyl}-4,5,6,7-tetrahydro-1H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.484789
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3851691
• LogD (pH = 7.4): 0.3625148
• Log P: 1.5076258
• Molar Refractivity: 92.231 cm^3
• Polarizability: 35.149445 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.43
• LOG S: -3.58
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3