methyl (1R,5S,6R)-6-({methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}methyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

• ChemBase ID: 524688
• Molecular Formular: C15H24N4O2
• Molecular Mass: 292.37666
• Monoisotopic Mass: 292.18992603
• SMILES: [C@@H]12[C@@H]([C@H]1CN(CCn1c(ncc1)C)C)CN(C2)C(=O)OC
• Canonical SMILES: COC(=O)N1C[C@@H]2[C@H](C1)[C@H]2CN(CCn1ccnc1C)C
• InChI: InChI=1S/C15H24N4O2/c1-11-16-4-5-18(11)7-6-17(2)8-12-13-9-19(10-14(12)13)15(20)21-3/h4-5,12-14H,6-10H2,1-3H3/t12-,13-,14+
• InChIKey: GGFCIYHLRZVELU-ZSOGYDGISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1R,5S,6R)-6-({methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}methyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
• IUPAC Traditional name: methyl (1R,5S,6R)-6-({methyl[2-(2-methylimidazol-1-yl)ethyl]amino}methyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
• Synonyms: methyl (1R*,5S*,6r)-6-({methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}methyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -4.1966276
• LogD (pH = 7.4): -2.0994086
• Log P: -0.06916412
• Molar Refractivity: 80.4722 cm^3
• Polarizability: 31.071182 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.31
• LOG S: -1.37
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6