(2S,4R)-N-(1,1-dioxo-1λ6-thiolan-3-yl)-4-[(4-methoxyphenyl)sulfanyl]-1-(quinolin-4-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 354591
• Molecular Formular: C26H29N3O4S2
• Molecular Mass: 511.65616
• Monoisotopic Mass: 511.15994842
• SMILES: S1(=O)(=O)CC(NC(=O)[C@H]2N(Cc3c4c(ncc3)cccc4)C[C@@H](C2)Sc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)S[C@H]1CN([C@@H](C1)C(=O)NC1CCS(=O)(=O)C1)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C26H29N3O4S2/c1-33-20-6-8-21(9-7-20)34-22-14-25(26(30)28-19-11-13-35(31,32)17-19)29(16-22)15-18-10-12-27-24-5-3-2-4-23(18)24/h2-10,12,19,22,25H,11,13-17H2,1H3,(H,28,30)/t19?,22-,25+/m1/s1
• InChIKey: CRUAZEXHCOTODY-NWBNSPHESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-4-[(4-methoxyphenyl)sulfanyl]-1-(quinolin-4-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-4-[(4-methoxyphenyl)sulfanyl]-1-(quinolin-4-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-N-(1,1-dioxidotetrahydro-3-thienyl)-4-[(4-methoxyphenyl)thio]-1-(4-quinolinylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.784191
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0974817
• LogD (pH = 7.4): 1.8662132
• Log P: 1.8940128
• Molar Refractivity: 137.6749 cm^3
• Polarizability: 55.958344 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.37
• LOG S: -3.98
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 6