N-[(3S,4R)-4-(propan-2-yl)-1-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetyl]pyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 324540
• Molecular Formular: C19H29N3O3S
• Molecular Mass: 379.51686
• Monoisotopic Mass: 379.1929628
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)CN2Cc3c(CC2)cccc3)C1)C(C)C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)CN1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C19H29N3O3S/c1-14(2)17-11-22(12-18(17)20-26(3,24)25)19(23)13-21-9-8-15-6-4-5-7-16(15)10-21/h4-7,14,17-18,20H,8-13H2,1-3H3/t17-,18+/m0/s1
• InChIKey: FITIFJKBLDRBHU-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-(propan-2-yl)-1-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetyl]pyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-4-isopropylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-[(3S*,4R*)-1-(3,4-dihydroisoquinolin-2(1H)-ylacetyl)-4-isopropylpyrrolidin-3-yl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.402399
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.930417
• LogD (pH = 7.4): 0.545046
• Log P: 0.7489387
• Molar Refractivity: 102.7377 cm^3
• Polarizability: 40.783974 Å^3
• Polar Surface Area: 69.72 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: 2.17
• LOG S: -3.82
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4