(3R)-3-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 417817
• Molecular Formular: C20H25N3OS
• Molecular Mass: 355.497
• Monoisotopic Mass: 355.17183344
• SMILES: C(=O)(N1CCN(Cc2sccc2)CCC1)[C@@H]1NCc2c(C1)cccc2
• Canonical SMILES: O=C([C@@H]1NCc2c(C1)cccc2)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C20H25N3OS/c24-20(19-13-16-5-1-2-6-17(16)14-21-19)23-9-4-8-22(10-11-23)15-18-7-3-12-25-18/h1-3,5-7,12,19,21H,4,8-11,13-15H2/t19-/m1/s1
• InChIKey: WULTYWCMGYGGIF-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: (3R)-3-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• Synonyms: (3R)-3-{[4-(2-thienylmethyl)-1,4-diazepan-1-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9836577
• LogD (pH = 7.4): 1.3543506
• Log P: 2.4462662
• Molar Refractivity: 102.4791 cm^3
• Polarizability: 39.786358 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: 2.17
• LOG S: -3.65
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3