(2S)-2-amino-1-(6-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase ID: 610982
• Molecular Formular: C18H27N3O4S
• Molecular Mass: 381.48968
• Monoisotopic Mass: 381.17222736
• SMILES: S(=O)(=O)(N1[C@@H](COC)CCC1)c1cc2c(CN(C(=O)[C@@H](N)C)CC2)cc1
• Canonical SMILES: COC[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)CCN(C2)C(=O)[C@@H](N)C
• InChI: InChI=1S/C18H27N3O4S/c1-13(19)18(22)20-9-7-14-10-17(6-5-15(14)11-20)26(23,24)21-8-3-4-16(21)12-25-2/h5-6,10,13,16H,3-4,7-9,11-12,19H2,1-2H3/t13-,16+/m0/s1
• InChIKey: AVJPTFXTFDSDJW-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-1-(6-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC Traditional name: (2S)-2-amino-1-{6-[(2R)-2-(methoxymethyl)pyrrolidin-1-ylsulfonyl]-3,4-dihydro-1H-isoquinolin-2-yl}propan-1-one
• Synonyms: (2S)-1-[6-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-3,4-dihydroisoquinolin-2(1H)-yl]-1-oxopropan-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3518908
• LogD (pH = 7.4): -0.7222108
• Log P: 0.29803175
• Molar Refractivity: 100.2411 cm^3
• Polarizability: 39.695755 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: 0.57
• LOG S: -2.47
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 4