2-[(2R)-2-aminopropanoyl]-N-(cyclopropylmethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase ID: 676346
• Molecular Formular: C19H29N3O3S
• Molecular Mass: 379.51686
• Monoisotopic Mass: 379.1929628
• SMILES: S(=O)(=O)(N(CC1CC1)CCC)c1cc2CN(C(=O)[C@H](N)C)CCc2cc1
• Canonical SMILES: CCCN(S(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)[C@H](N)C)CC1CC1
• InChI: InChI=1S/C19H29N3O3S/c1-3-9-22(12-15-4-5-15)26(24,25)18-7-6-16-8-10-21(13-17(16)11-18)19(23)14(2)20/h6-7,11,14-15H,3-5,8-10,12-13,20H2,1-2H3/t14-/m1/s1
• InChIKey: XYTRPIPONDCCTR-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R)-2-aminopropanoyl]-N-(cyclopropylmethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC Traditional name: 2-[(2R)-2-aminopropanoyl]-N-(cyclopropylmethyl)-N-propyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• Synonyms: 2-D-alanyl-N-(cyclopropylmethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1105722
• LogD (pH = 7.4): 0.51910776
• Log P: 1.5393504
• Molar Refractivity: 103.201 cm^3
• Polarizability: 40.818794 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 2.37
• LOG S: -3.99