2-methyl-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 674426
• Molecular Formular: C17H25N3O3S
• Molecular Mass: 351.4637
• Monoisotopic Mass: 351.16166268
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)C1N(Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H25N3O3S/c1-19-13-15-7-3-2-6-14(15)12-16(19)17(21)18-8-11-24(22,23)20-9-4-5-10-20/h2-3,6-7,16H,4-5,8-13H2,1H3,(H,18,21)
• InChIKey: YPABSJHPFCDJFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: 2-methyl-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• Synonyms: 2-methyl-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.182797
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.68307
• LogD (pH = 7.4): 0.30794066
• Log P: 0.35976848
• Molar Refractivity: 94.0152 cm^3
• Polarizability: 37.18353 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: 0.98
• LOG S: -2.6
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4