1-{4-[(4-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]piperazin-1-yl}ethan-1-one

• ChemBase ID: 434276
• Molecular Formular: C26H37N3O2
• Molecular Mass: 423.59088
• Monoisotopic Mass: 423.28857744
• SMILES: [C@H]12C(=CC[C@H](C1(C)C)C2)CN1Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C26H37N3O2/c1-19(30)29-10-8-27(9-11-29)16-20-4-7-25-22(14-20)18-28(12-13-31-25)17-21-5-6-23-15-24(21)26(23,2)3/h4-5,7,14,23-24H,6,8-13,15-18H2,1-3H3/t23-,24-/m0/s1
• InChIKey: OBTIDFSBXSMDHQ-ZEQRLZLVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(4-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(4-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]piperazin-1-yl}ethanone
• Synonyms: 7-[(4-acetyl-1-piperazinyl)methyl]-4-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.81850016
• LogD (pH = 7.4): 1.7590222
• Log P: 2.6403244
• Molar Refractivity: 126.1946 cm^3
• Polarizability: 48.942936 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.45
• LOG S: -1.91
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 4