(1R,5S,6S)-6-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]-3-azabicyclo[3.1.0]hexane

• ChemBase ID: 760928
• Molecular Formular: C20H29N3O
• Molecular Mass: 327.46376
• Monoisotopic Mass: 327.23106256
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)C(=O)N1CCN(CCC1)CCCc1ccccc1
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CNC2)N1CCCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C20H29N3O/c24-20(19-17-14-21-15-18(17)19)23-11-5-10-22(12-13-23)9-4-8-16-6-2-1-3-7-16/h1-3,6-7,17-19,21H,4-5,8-15H2/t17-,18+,19+
• InChIKey: VWHOGUFEZBVXQW-BWTSREIZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6S)-6-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]-3-azabicyclo[3.1.0]hexane
• IUPAC Traditional name: (1R,5S,6S)-6-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]-3-azabicyclo[3.1.0]hexane
• Synonyms: (1R*,5S*,6r)-6-{[4-(3-phenylpropyl)-1,4-diazepan-1-yl]carbonyl}-3-azabicyclo[3.1.0]hexane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.863391
• LogD (pH = 7.4): -2.946583
• Log P: 1.2625064
• Molar Refractivity: 97.514 cm^3
• Polarizability: 38.12031 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.0
• LOG S: -3.3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5