4-methyl-1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-1,4-diazepan-5-one

• ChemBase ID: 579375
• Molecular Formular: C16H26N2O
• Molecular Mass: 262.39044
• Monoisotopic Mass: 262.20451346
• SMILES: C1(=O)N(CCN(CC2=CC[C@@H](C(=C)C)CC2)CC1)C
• Canonical SMILES: CN1CCN(CCC1=O)CC1=CC[C@H](CC1)C(=C)C
• InChI: InChI=1S/C16H26N2O/c1-13(2)15-6-4-14(5-7-15)12-18-9-8-16(19)17(3)10-11-18/h4,15H,1,5-12H2,2-3H3/t15-/m1/s1
• InChIKey: SVZMQUQIHNRSFQ-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-1,4-diazepan-5-one
• IUPAC Traditional name: 4-methyl-1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-1,4-diazepan-5-one
• Synonyms: 1-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-4-methyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.269782
• LogD (pH = 7.4): 0.39749673
• Log P: 1.8316686
• Molar Refractivity: 80.4124 cm^3
• Polarizability: 31.00448 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.47
• LOG S: -1.19
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3