(2H-1,3-benzodioxol-5-ylmethyl)(methyl){[(1R,5S,6R)-3-(morpholine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}amine

• ChemBase ID: 724732
• Molecular Formular: C20H27N3O4
• Molecular Mass: 373.44608
• Monoisotopic Mass: 373.20015636
• SMILES: [C@@H]12[C@@H]([C@H]1CN(Cc1cc3c(OCO3)cc1)C)CN(C(=O)N1CCOCC1)C2
• Canonical SMILES: CN(Cc1ccc2c(c1)OCO2)C[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H27N3O4/c1-21(9-14-2-3-18-19(8-14)27-13-26-18)10-15-16-11-23(12-17(15)16)20(24)22-4-6-25-7-5-22/h2-3,8,15-17H,4-7,9-13H2,1H3/t15-,16-,17+
• InChIKey: SNGJTFSUCWBJCX-OSYLJGHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2H-1,3-benzodioxol-5-ylmethyl)(methyl){[(1R,5S,6R)-3-(morpholine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}amine
• IUPAC Traditional name: (2H-1,3-benzodioxol-5-ylmethyl)(methyl){[(1R,5S,6R)-3-(morpholine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}amine
• Synonyms: (1,3-benzodioxol-5-ylmethyl)methyl{[(1R*,5S*,6r)-3-(morpholin-4-ylcarbonyl)-3-azabicyclo[3.1.0]hex-6-yl]methyl}amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.6516387
• LogD (pH = 7.4): -1.036578
• Log P: 0.5245658
• Molar Refractivity: 100.3915 cm^3
• Polarizability: 39.1345 Å^3
• Polar Surface Area: 54.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.32
• LOG S: -3.05
• Polar Surface Area: 54.48 Å^2
• Rotatable Bonds: 4