(3R)-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 339553
• Molecular Formular: C18H23N3OS
• Molecular Mass: 329.45972
• Monoisotopic Mass: 329.15618337
• SMILES: n1c(scc1CN(C(=O)[C@@H]1NCc2c(C1)cccc2)C)C(C)C
• Canonical SMILES: O=C([C@@H]1NCc2c(C1)cccc2)N(Cc1csc(n1)C(C)C)C
• InChI: InChI=1S/C18H23N3OS/c1-12(2)17-20-15(11-23-17)10-21(3)18(22)16-8-13-6-4-5-7-14(13)9-19-16/h4-7,11-12,16,19H,8-10H2,1-3H3/t16-/m1/s1
• InChIKey: RYJKCJIOXVREML-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: (3R)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• Synonyms: (3R)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3879853
• LogD (pH = 7.4): 2.1135328
• Log P: 2.733157
• Molar Refractivity: 93.002 cm^3
• Polarizability: 36.185333 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.85
• LOG S: -3.18
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4