(2S)-2-amino-1-[5-(morpholine-4-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]pentan-1-one

• ChemBase ID: 598422
• Molecular Formular: C18H27N3O4S
• Molecular Mass: 381.48968
• Monoisotopic Mass: 381.17222736
• SMILES: S(=O)(=O)(c1c2c(CN(C(=O)[C@@H](N)CCC)CC2)ccc1)N1CCOCC1
• Canonical SMILES: CCC[C@@H](C(=O)N1CCc2c(C1)cccc2S(=O)(=O)N1CCOCC1)N
• InChI: InChI=1S/C18H27N3O4S/c1-2-4-16(19)18(22)20-8-7-15-14(13-20)5-3-6-17(15)26(23,24)21-9-11-25-12-10-21/h3,5-6,16H,2,4,7-13,19H2,1H3/t16-/m0/s1
• InChIKey: QUDJTXFGUSEXBH-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-1-[5-(morpholine-4-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]pentan-1-one
• IUPAC Traditional name: (2S)-2-amino-1-[5-(morpholine-4-sulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one
• Synonyms: ((1S)-1-{[5-(morpholin-4-ylsulfonyl)-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}butyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0514753
• LogD (pH = 7.4): -0.43890026
• Log P: 0.62803334
• Molar Refractivity: 100.1859 cm^3
• Polarizability: 39.696026 Å^3
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.19
• LOG S: -3.0
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 4