1-(2,3-dihydro-1H-indol-1-yl)-2-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 820566
• Molecular Formular: C19H30N4O3S
• Molecular Mass: 394.5315
• Monoisotopic Mass: 394.20386184
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(CC(=O)N2c3c(CC2)cccc3)C1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)CC(=O)N1CCc2c1cccc2)C
• InChI: InChI=1S/C19H30N4O3S/c1-14(2)16-11-22(12-17(16)20-27(25,26)21(3)4)13-19(24)23-10-9-15-7-5-6-8-18(15)23/h5-8,14,16-17,20H,9-13H2,1-4H3/t16-,17+/m0/s1
• InChIKey: RYVWLMJXRYYKDP-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-indol-1-yl)-2-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-(2,3-dihydroindol-1-yl)-2-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-isopropylpyrrolidin-1-yl]ethanone
• Synonyms: N'-{(3S*,4R*)-1-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-4-isopropylpyrrolidin-3-yl}-N,N-dimethylsulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.701681
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.63325495
• LogD (pH = 7.4): 0.5784037
• Log P: 0.6737218
• Molar Refractivity: 106.4708 cm^3
• Polarizability: 42.378017 Å^3
• Polar Surface Area: 72.96 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: 2.27
• LOG S: -4.01
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 4