(1S,6R)-3-{2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 532154
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: N1(C(=O)C[C@@H]2N[C@H](C1)CC2)CC(=O)N1CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccccc1C)CN1C[C@@H]2CC[C@H](CC1=O)N2
• InChI: InChI=1S/C21H30N4O2/c1-16-5-2-3-6-19(16)23-9-4-10-24(12-11-23)21(27)15-25-14-18-8-7-17(22-18)13-20(25)26/h2-3,5-6,17-18,22H,4,7-15H2,1H3/t17-,18+/m1/s1
• InChIKey: HEWBYTALICXOKH-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-3-{2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-3-{2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-3-{2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.463396
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3902025
• LogD (pH = 7.4): -1.4445063
• Log P: 0.9463475
• Molar Refractivity: 106.1608 cm^3
• Polarizability: 40.773884 Å^3
• Polar Surface Area: 55.89 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: 1.58
• LOG S: -3.25
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 3