2-(2-aminoacetyl)-N-(cyclopropylmethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase ID: 703569
• Molecular Formular: C18H27N3O3S
• Molecular Mass: 365.49028
• Monoisotopic Mass: 365.17731274
• SMILES: S(=O)(=O)(N(CC1CC1)CCC)c1cc2CN(C(=O)CN)CCc2cc1
• Canonical SMILES: CCCN(S(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)CN)CC1CC1
• InChI: InChI=1S/C18H27N3O3S/c1-2-8-21(12-14-3-4-14)25(23,24)17-6-5-15-7-9-20(18(22)11-19)13-16(15)10-17/h5-6,10,14H,2-4,7-9,11-13,19H2,1H3
• InChIKey: KUXWQXZPULTBGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoacetyl)-N-(cyclopropylmethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC Traditional name: 2-(2-aminoacetyl)-N-(cyclopropylmethyl)-N-propyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• Synonyms: N-(cyclopropylmethyl)-2-glycyl-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5170808
• LogD (pH = 7.4): 0.16704819
• Log P: 0.9705861
• Molar Refractivity: 98.7071 cm^3
• Polarizability: 38.980923 Å^3
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.02
• LOG S: -3.59
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 6