(2S,4R)-1-(adamantan-2-yl)-4-[(4-methoxyphenyl)sulfanyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 338416
• Molecular Formular: C25H36N2O2S
• Molecular Mass: 428.63054
• Monoisotopic Mass: 428.2497494
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)Sc1ccc(cc1)OC)C1C2CC3CC1CC(C2)C3
• Canonical SMILES: COc1ccc(cc1)S[C@H]1CN([C@@H](C1)C(=O)NC(C)C)C1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C25H36N2O2S/c1-15(2)26-25(28)23-13-22(30-21-6-4-20(29-3)5-7-21)14-27(23)24-18-9-16-8-17(11-18)12-19(24)10-16/h4-7,15-19,22-24H,8-14H2,1-3H3,(H,26,28)/t16?,17?,18?,19?,22-,23+,24?/m1/s1
• InChIKey: YJMILDZXZVUGED-FHYDQLRBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-(adamantan-2-yl)-4-[(4-methoxyphenyl)sulfanyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-(adamantan-2-yl)-N-isopropyl-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-1-(2-adamantyl)-N-isopropyl-4-[(4-methoxyphenyl)thio]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.34843
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8266667
• LogD (pH = 7.4): 2.1941333
• Log P: 4.180987
• Molar Refractivity: 123.2076 cm^3
• Polarizability: 48.860706 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 5.11
• LOG S: -4.99
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4