(1S,5R)-6-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-3-benzyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 512617
• Molecular Formular: C20H29N3
• Molecular Mass: 311.46436
• Monoisotopic Mass: 311.23614794
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C20H29N3/c1-2-4-15(5-3-1)10-22-11-16-6-7-17(13-22)23(12-16)14-20-18-8-21-9-19(18)20/h1-5,16-21H,6-14H2/t16-,17+,18-,19+,20+/m0/s1
• InChIKey: BJIFKTVZYHUTTB-PXTPFGJHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-3-benzyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-3-benzyl-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[(1R*,5S*,6r)-3-azabicyclo[3.1.0]hex-6-ylmethyl]-3-benzyl-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.108956
• LogD (pH = 7.4): -2.76309
• Log P: 1.8132896
• Molar Refractivity: 95.3856 cm^3
• Polarizability: 37.82098 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.85
• LOG S: -2.04
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 4