2-{[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one

• ChemBase ID: 456000
• Molecular Formular: C17H30N4O3S
• Molecular Mass: 370.5101
• Monoisotopic Mass: 370.20386184
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(Cc2c(c(=O)c(c[nH]2)C)C)C1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)Cc1[nH]cc(c(=O)c1C)C)C
• InChI: InChI=1S/C17H30N4O3S/c1-11(2)14-8-21(10-16(14)19-25(23,24)20(5)6)9-15-13(4)17(22)12(3)7-18-15/h7,11,14,16,19H,8-10H2,1-6H3,(H,18,22)/t14-,16+/m0/s1
• InChIKey: BPLPQVTULOQPGU-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 2-{[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-isopropylpyrrolidin-1-yl]methyl}-3,5-dimethyl-1H-pyridin-4-one
• Synonyms: N'-{(3S*,4R*)-1-[(3,5-dimethyl-4-oxo-1,4-dihydro-2-pyridinyl)methyl]-4-isopropyl-3-pyrrolidinyl}-N,N-dimethylsulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.702794
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0133017
• LogD (pH = 7.4): 0.4176766
• Log P: 0.5960744
• Molar Refractivity: 101.1155 cm^3
• Polarizability: 39.686924 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.99
• LOG S: -1.74
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 4