(3R,4S)-1-[(4-methoxypiperidin-1-yl)sulfonyl]-4-phenylpyrrolidin-3-amine

• ChemBase ID: 428027
• Molecular Formular: C16H25N3O3S
• Molecular Mass: 339.453
• Monoisotopic Mass: 339.16166268
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)N)c1ccccc1)N1CCC(CC1)OC
• Canonical SMILES: COC1CCN(CC1)S(=O)(=O)N1C[C@@H]([C@H](C1)N)c1ccccc1
• InChI: InChI=1S/C16H25N3O3S/c1-22-14-7-9-18(10-8-14)23(20,21)19-11-15(16(17)12-19)13-5-3-2-4-6-13/h2-6,14-16H,7-12,17H2,1H3/t15-,16+/m1/s1
• InChIKey: WWMAWLOHJOCLTK-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-[(4-methoxypiperidin-1-yl)sulfonyl]-4-phenylpyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-(4-methoxypiperidin-1-ylsulfonyl)-4-phenylpyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-[(4-methoxy-1-piperidinyl)sulfonyl]-4-phenyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.264877
• LogD (pH = 7.4): -1.9236556
• Log P: -0.37106797
• Molar Refractivity: 89.9317 cm^3
• Polarizability: 36.349148 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.46
• LOG S: -1.58
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 2