4-(6-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinolin-2-yl)-4-oxobutanamide

• ChemBase ID: 506355
• Molecular Formular: C19H27N3O5S
• Molecular Mass: 409.49978
• Monoisotopic Mass: 409.16714198
• SMILES: S(=O)(=O)(N1[C@@H](COC)CCC1)c1cc2c(CN(C(=O)CCC(=O)N)CC2)cc1
• Canonical SMILES: COC[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)CCN(C2)C(=O)CCC(=O)N
• InChI: InChI=1S/C19H27N3O5S/c1-27-13-16-3-2-9-22(16)28(25,26)17-5-4-15-12-21(10-8-14(15)11-17)19(24)7-6-18(20)23/h4-5,11,16H,2-3,6-10,12-13H2,1H3,(H2,20,23)/t16-/m1/s1
• InChIKey: MIOYMTBQBGWXQM-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.80863
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.32868254
• LogD (pH = 7.4): -0.3286825
• Log P: -0.3286825
• Molar Refractivity: 105.103 cm^3
• Polarizability: 41.265423 Å^3
• Polar Surface Area: 110.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.23
• LOG S: -3.3
• Polar Surface Area: 110.01 Å^2
• Rotatable Bonds: 6