9-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 615547
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)[C@@H]1[C@H]3C=C[C@@H](C1)C3)CC2)Cc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCC1=O)CCN(CC2)C(=O)[C@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C23H30N4O2/c1-16-12-25-19(13-24-16)14-27-15-23(5-4-21(27)28)6-8-26(9-7-23)22(29)20-11-17-2-3-18(20)10-17/h2-3,12-13,17-18,20H,4-11,14-15H2,1H3/t17-,18+,20+/m1/s1
• InChIKey: PCOASULBRLUYMP-HBFSDRIKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.22088417
• LogD (pH = 7.4): 0.22090143
• Log P: 0.22090165
• Molar Refractivity: 110.8023 cm^3
• Polarizability: 42.713127 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.14
• LOG S: -3.05
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3