dimethyl({[(1R,5S,6S)-3-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl})amine

• ChemBase ID: 330655
• Molecular Formular: C18H25N3O
• Molecular Mass: 299.4106
• Monoisotopic Mass: 299.19976244
• SMILES: [C@H]12[C@H]([C@@H]1CN(C)C)CN(C(=O)[C@@H]1NCc3c(C1)cccc3)C2
• Canonical SMILES: CN(C[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)[C@@H]1NCc2c(C1)cccc2)C
• InChI: InChI=1S/C18H25N3O/c1-20(2)9-14-15-10-21(11-16(14)15)18(22)17-7-12-5-3-4-6-13(12)8-19-17/h3-6,14-17,19H,7-11H2,1-2H3/t14-,15-,16+,17-/m1/s1
• InChIKey: RRVWFZSKOUIJRJ-WCXIOVBPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({[(1R,5S,6S)-3-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl})amine
• IUPAC Traditional name: dimethyl({[(1R,5S,6S)-3-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl})amine
• Synonyms: N,N-dimethyl-1-{(1R,5S,6R)-3-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-ylcarbonyl]-3-azabicyclo[3.1.0]hex-6-yl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.9684563
• LogD (pH = 7.4): -1.9740314
• Log P: 0.76632154
• Molar Refractivity: 88.2692 cm^3
• Polarizability: 34.50337 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.63
• LOG S: -1.92
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3