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

• ChemBase ID: 750622
• Molecular Formular: C19H29N3O4S
• Molecular Mass: 395.51626
• Monoisotopic Mass: 395.18787742
• SMILES: S(=O)(=O)(N1[C@@H](COC)CCC1)c1cc2c(CN(C(=O)[C@@H](NC)C)CC2)cc1
• Canonical SMILES: COC[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)CCN(C2)C(=O)[C@@H](NC)C
• InChI: InChI=1S/C19H29N3O4S/c1-14(20-2)19(23)21-10-8-15-11-18(7-6-16(15)12-21)27(24,25)22-9-4-5-17(22)13-26-3/h6-7,11,14,17,20H,4-5,8-10,12-13H2,1-3H3/t14-,17+/m0/s1
• InChIKey: AXIYBAMZXLKDNA-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2876318
• LogD (pH = 7.4): -0.7873807
• Log P: 0.73061216
• Molar Refractivity: 105.0157 cm^3
• Polarizability: 41.530857 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.81
• LOG S: -2.77
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5