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

• ChemBase ID: 457460
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: [C@@H]12[C@@H]([C@H]1CN(Cc1nc3c([nH]1)cccc3)C)CN(C(=O)N1CCOCC1)C2
• Canonical SMILES: CN(C[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)N1CCOCC1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H27N5O2/c1-23(13-19-21-17-4-2-3-5-18(17)22-19)10-14-15-11-25(12-16(14)15)20(26)24-6-8-27-9-7-24/h2-5,14-16H,6-13H2,1H3,(H,21,22)/t14-,15-,16+
• InChIKey: XDNWLVRWWLRYHP-PHZGNYQRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480777
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0561836
• LogD (pH = 7.4): -0.31938344
• Log P: 0.260757
• Molar Refractivity: 102.8621 cm^3
• Polarizability: 40.957745 Å^3
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.93
• LOG S: -2.69
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 4