(2S,3S)-2-amino-3-methyl-1-[7-(pyrrolidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]pentan-1-one

• ChemBase ID: 787172
• Molecular Formular: C19H29N3O3S
• Molecular Mass: 379.51686
• Monoisotopic Mass: 379.1929628
• SMILES: S(=O)(=O)(N1CCCC1)c1cc2CN(C(=O)[C@@H](N)[C@H](CC)C)CCc2cc1
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)N1CCCC1)N)C
• InChI: InChI=1S/C19H29N3O3S/c1-3-14(2)18(20)19(23)21-11-8-15-6-7-17(12-16(15)13-21)26(24,25)22-9-4-5-10-22/h6-7,12,14,18H,3-5,8-11,13,20H2,1-2H3/t14-,18-/m0/s1
• InChIKey: PLQKBBQSUZEULS-KSSFIOAISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-2-amino-3-methyl-1-[7-(pyrrolidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]pentan-1-one
• IUPAC Traditional name: (2S,3S)-2-amino-3-methyl-1-[7-(pyrrolidine-1-sulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one
• Synonyms: ((1S,2S)-2-methyl-1-{[7-(pyrrolidin-1-ylsulfonyl)-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}butyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0977814
• LogD (pH = 7.4): 0.49013618
• Log P: 1.6173041
• Molar Refractivity: 103.124 cm^3
• Polarizability: 40.818798 Å^3
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.26
• LOG S: -3.9
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 4