4-[(2S,4S)-1-(adamantan-2-yl)-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carbonyl]morpholine

• ChemBase ID: 818430
• Molecular Formular: C26H36N2O3S
• Molecular Mass: 456.64064
• Monoisotopic Mass: 456.24466402
• SMILES: N1([C@H](C(=O)N2CCOCC2)C[C@@H](C1)Sc1ccc(cc1)OC)C1C2CC3CC1CC(C2)C3
• Canonical SMILES: COc1ccc(cc1)S[C@@H]1CN([C@@H](C1)C(=O)N1CCOCC1)C1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C26H36N2O3S/c1-30-21-2-4-22(5-3-21)32-23-15-24(26(29)27-6-8-31-9-7-27)28(16-23)25-19-11-17-10-18(13-19)14-20(25)12-17/h2-5,17-20,23-25H,6-16H2,1H3/t17?,18?,19?,20?,23-,24-,25?/m0/s1
• InChIKey: QQXKRPWLLKOEJE-TYNAOWFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2S,4S)-1-(adamantan-2-yl)-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carbonyl]morpholine
• IUPAC Traditional name: 4-[(2S,4S)-1-(adamantan-2-yl)-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carbonyl]morpholine
• Synonyms: 4-{(4S)-1-(2-adamantyl)-4-[(4-methoxyphenyl)thio]-L-prolyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.04607514
• LogD (pH = 7.4): 1.3830422
• Log P: 3.4127796
• Molar Refractivity: 128.0114 cm^3
• Polarizability: 50.66202 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.83
• LOG S: -2.72
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4