(3R)-3-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-carbonyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 398830
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: N1(C2CCN(C(=O)[C@@H]3NCc4c(C3)cccc4)CC2)C[C@H](O[C@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)C(=O)[C@@H]1NCc2c(C1)cccc2
• InChI: InChI=1S/C21H31N3O2/c1-15-13-24(14-16(2)26-15)19-7-9-23(10-8-19)21(25)20-11-17-5-3-4-6-18(17)12-22-20/h3-6,15-16,19-20,22H,7-14H2,1-2H3/t15-,16+,20-/m1/s1
• InChIKey: RJJQRFBBEMXUSS-GQIGUUNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-carbonyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: (3R)-3-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-carbonyl}-1,2,3,4-tetrahydroisoquinoline
• Synonyms: (3R)-3-({4-[(2R,6S)-2,6-dimethyl-4-morpholinyl]-1-piperidinyl}carbonyl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.2867103
• LogD (pH = 7.4): 0.20439555
• Log P: 1.543288
• Molar Refractivity: 103.4243 cm^3
• Polarizability: 40.71553 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.66
• LOG S: -3.22
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 2